ISDA: 9RLX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JHG

IUPAC Name: 1-[5-chloranyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-~{N}-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cn[nH]c1)C1CN(c2ccnc(N3CCCNCC3)n2)C1

InChI: InChI=1S/C17H24N8O/c26-16(20-8-13-9-21-22-10-13)14-11-25(12-14)15-2-4-19-17(23-15)24-6-1-3-18-5-7-24/h2,4,9-10,14,18H,1,3,5-8,11-12H2,(H,20,26)(H,21,22)

InChI Key: NVMUKGSYCHPWIC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H31 Cl N8 O

Molecular weight: 446.977

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[5-chloranyl-2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-~{N}-[(1,3,5-trimethylpyrazol-4-yl)methyl]azetidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H31ClN8O/c1-14-17(15(2)28(4)26-14)10-23-20(31)16-12-30(13-16)19-18(22)11-24-21(25-19)29-7-5-6-27(3)8-9-29/h11,16H,5-10,12-13H2,1-4H3,(H,23,31)
InChIKey	InChI	1.06	HZXDCGONCBOCIJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCCN(CC1)c2ncc(Cl)c(n2)N3CC(C3)C(=O)NCc4c(C)nn(C)c4C
SMILES	CACTVS	3.385	CN1CCCN(CC1)c2ncc(Cl)c(n2)N3CC(C3)C(=O)NCc4c(C)nn(C)c4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)C)C)CNC(=O)C2CN(C2)c3c(cnc(n3)N4CCCN(CC4)C)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(n(n1)C)C)CNC(=O)C2CN(C2)c3c(cnc(n3)N4CCCN(CC4)C)Cl

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