Structural Complex
Chemical ID: A1DA1
IUPAC Name: N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-({1-methyl-6-[(1-methyl-1H-pyrazol-4-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}amino)pyridine-3-carboxamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCCN1CCCC1)c1cncc(Nc2n[nH]c3nc(Nc4cn[nH]c4)ncc23)c1
InChI: InChI=1S/C20H23N11O/c32-19(22-3-6-31-4-1-2-5-31)13-7-14(9-21-8-13)26-17-16-12-23-20(28-18(16)30-29-17)27-15-10-24-25-11-15/h7-12H,1-6H2,(H,22,32)(H,24,25)(H3,23,26,27,28,29,30)
InChI Key: MXYFGPOJKJNTSH-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C25 H33 N11 O
Molecular weight: 503.603
Hydrogen Bond Acceptor: 11
Hydrogen Bond Donor: 3
Rotatable Bonds: 13
Heavy Atoms: 37
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-({1-methyl-6-[(1-methyl-1H-pyrazol-4-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-3-yl}amino)pyridine-3-carboxamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[2-(2,2-dimethylpyrrolidin-1-yl)ethyl]-6-methyl-5-[[1-methyl-6-[(1-methylpyrazol-4-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]pyridine-3-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 Cn1cc(Nc2ncc3c(n2)n(C)nc3Nc2cc(cnc2C)C(=O)NCCN2CCCC2(C)C)cn1
InChI InChI 1.06 InChI=1S/C25H33N11O/c1-16-20(11-17(12-27-16)23(37)26-8-10-36-9-6-7-25(36,2)3)31-21-19-14-28-24(32-22(19)35(5)33-21)30-18-13-29-34(4)15-18/h11-15H,6-10H2,1-5H3,(H,26,37)(H,31,33)(H,28,30,32)
InChIKey InChI 1.06 CPRQOBJGRHBQNB-UHFFFAOYSA-N
SMILES_CANONICAL CACTVS 3.385 Cn1cc(Nc2ncc3c(Nc4cc(cnc4C)C(=O)NCCN5CCCC5(C)C)nn(C)c3n2)cn1
SMILES CACTVS 3.385 Cn1cc(Nc2ncc3c(Nc4cc(cnc4C)C(=O)NCCN5CCCC5(C)C)nn(C)c3n2)cn1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1c(cc(cn1)C(=O)NCCN2CCCC2(C)C)Nc3c4cnc(nc4n(n3)C)Nc5cnn(c5)C
SMILES OpenEye OEToolkits 3.1.0.0 Cc1c(cc(cn1)C(=O)NCCN2CCCC2(C)C)Nc3c4cnc(nc4n(n3)C)Nc5cnn(c5)C
Chemical Database Mapping
Database Reference ID
PubChem 167444196
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