ISDA: 15CQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DS2

IUPAC Name: (2S)-2-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropan-1-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCNc2ncnc3[nH]ccc23)cc1

InChI: InChI=1S/C14H14N4/c1-2-4-11(5-3-1)6-8-15-13-12-7-9-16-14(12)18-10-17-13/h1-5,7,9-10H,6,8H2,(H2,15,16,17,18)

InChI Key: NWGRJSIJGQVGJN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H17 N5 O

Molecular weight: 283.328

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2S)-2-[(2-amino-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropan-1-ol
OpenEye OEToolkits	3.1.0.0	(2~{S})-2-[(2-azanyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3-phenyl-propan-1-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1nc2[NH]ccc2c(n1)NC(Cc1ccccc1)CO
InChI	InChI	1.06	InChI=1S/C15H17N5O/c16-15-19-13-12(6-7-17-13)14(20-15)18-11(9-21)8-10-4-2-1-3-5-10/h1-7,11,21H,8-9H2,(H4,16,17,18,19,20)/t11-/m0/s1
InChIKey	InChI	1.06	ZXUPAVPNWKTGOV-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc2[nH]ccc2c(N[C@H](CO)Cc3ccccc3)n1
SMILES	CACTVS	3.385	Nc1nc2[nH]ccc2c(N[CH](CO)Cc3ccccc3)n1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C[C@@H](CO)Nc2c3cc[nH]c3nc(n2)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CC(CO)Nc2c3cc[nH]c3nc(n2)N