ISDA: 5T0P

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 73A

IUPAC Name: (2E)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)prop-2-enamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2c[nH]c3ncncc23)cc1

InChI: InChI=1S/C12H9N3/c1-2-4-9(5-3-1)10-7-14-12-11(10)6-13-8-15-12/h1-8H,(H,13,14,15)

InChI Key: PBTRJZKUNMLZIR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H23 Cl N6 O2

Molecular weight: 438.910

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2E)-3-[4-amino-5-(4-chlorophenyl)-7-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(propan-2-yl)prop-2-enamide
OpenEye OEToolkits	2.0.5	(~{E})-3-[4-azanyl-5-(4-chlorophenyl)-7-(2-methoxyethyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-~{N}-propan-2-yl-prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c21ncnc(c1c(c(/C=C(/C(NC(C)C)=O)C#N)n2CCOC)c3ccc(cc3)Cl)N
InChI	InChI	1.03	InChI=1S/C22H23ClN6O2/c1-13(2)28-22(30)15(11-24)10-17-18(14-4-6-16(23)7-5-14)19-20(25)26-12-27-21(19)29(17)8-9-31-3/h4-7,10,12-13H,8-9H2,1-3H3,(H,28,30)(H2,25,26,27)/b15-10+
InChIKey	InChI	1.03	VJGVUTLADNGMJV-XNTDXEJSSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCn1c(\C=C(/C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13
SMILES	CACTVS	3.385	COCCn1c(C=C(C#N)C(=O)NC(C)C)c(c2ccc(Cl)cc2)c3c(N)ncnc13
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CC(C)NC(=O)/C(=C/c1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Cl)/C#N
SMILES	OpenEye OEToolkits	2.0.5	CC(C)NC(=O)C(=Cc1c(c2c(ncnc2n1CCOC)N)c3ccc(cc3)Cl)C#N

Chemical Database Mapping

Database	Reference ID
PubChem	129626280