ISDA: 9RLV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JHE

IUPAC Name: 1-[5-chloranyl-2-[methyl-[(3~{R})-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]-~{N}-[(5-methylpyrazin-2-yl)methyl]azetidine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cnccn1)C1CN(c2ccnc(N[C@@H]3CCNC3)n2)C1

InChI: InChI=1S/C17H22N8O/c26-16(22-9-14-8-19-5-6-20-14)12-10-25(11-12)15-2-4-21-17(24-15)23-13-1-3-18-7-13/h2,4-6,8,12-13,18H,1,3,7,9-11H2,(H,22,26)(H,21,23,24)/t13-/m1/s1

InChI Key: LCYPTMAYIGTPIC-CYBMUJFWSA-N

Physiochemical Descriptor:

Formula: C20 H27 Cl N8 O

Molecular weight: 430.934

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[5-chloranyl-2-[methyl-[(3~{R})-1-methylpyrrolidin-3-yl]amino]pyrimidin-4-yl]-~{N}-[(5-methylpyrazin-2-yl)methyl]azetidine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H27ClN8O/c1-13-6-23-15(7-22-13)8-24-19(30)14-10-29(11-14)18-17(21)9-25-20(26-18)28(3)16-4-5-27(2)12-16/h6-7,9,14,16H,4-5,8,10-12H2,1-3H3,(H,24,30)/t16-/m1/s1
InChIKey	InChI	1.06	FNTVDBCEGCVPPT-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CC[C@H](C1)N(C)c2ncc(Cl)c(n2)N3CC(C3)C(=O)NCc4cnc(C)cn4
SMILES	CACTVS	3.385	CN1CC[CH](C1)N(C)c2ncc(Cl)c(n2)N3CC(C3)C(=O)NCc4cnc(C)cn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cnc(cn1)CNC(=O)C2CN(C2)c3c(cnc(n3)N(C)[C@@H]4CCN(C4)C)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1cnc(cn1)CNC(=O)C2CN(C2)c3c(cnc(n3)N(C)C4CCN(C4)C)Cl

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