ISDA: 9TFF

A1JVP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JVP

IUPAC Name: 4-[4-[5-(phenylmethyl)pyrimidin-2-yl]piperazin-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2cnc(N3CCN(c4ncnc5[nH]ccc45)CC3)nc2)cc1

InChI: InChI=1S/C21H21N7/c1-2-4-16(5-3-1)12-17-13-23-21(24-14-17)28-10-8-27(9-11-28)20-18-6-7-22-19(18)25-15-26-20/h1-7,13-15H,8-12H2,(H,22,25,26)

InChI Key: KQPJIZNFZZDMAP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H21 N7

Molecular weight: 371.438

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[4-[5-(phenylmethyl)pyrimidin-2-yl]piperazin-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H21N7/c1-2-4-16(5-3-1)12-17-13-23-21(24-14-17)28-10-8-27(9-11-28)20-18-6-7-22-19(18)25-15-26-20/h1-7,13-15H,8-12H2,(H,22,25,26)
InChIKey	InChI	1.06	KQPJIZNFZZDMAP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CN(CCN1c2ncc(Cc3ccccc3)cn2)c4ncnc5[nH]ccc45
SMILES	CACTVS	3.385	C1CN(CCN1c2ncc(Cc3ccccc3)cn2)c4ncnc5[nH]ccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cc2cnc(nc2)N3CCN(CC3)c4c5cc[nH]c5ncn4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cc2cnc(nc2)N3CCN(CC3)c4c5cc[nH]c5ncn4

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