ISDA: 15IW

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DSP

IUPAC Name: methyl (3-{[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)carbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1ncnc2[nH]ccc12

InChI: InChI=1S/C14H12N4O/c19-14(16-8-10-4-2-1-3-5-10)12-11-6-7-15-13(11)18-9-17-12/h1-7,9H,8H2,(H,16,19)(H,15,17,18)

InChI Key: WWSFKJOKIZSTLY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H15 N5 O3

Molecular weight: 325.322

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	methyl (3-{[(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)carbamate
OpenEye OEToolkits	3.1.0.0	methyl ~{N}-[3-[(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonylamino)methyl]phenyl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(OC)Nc1cccc(c1)CNC(=O)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C16H15N5O3/c1-24-16(23)21-11-4-2-3-10(7-11)8-18-15(22)13-12-5-6-17-14(12)20-9-19-13/h2-7,9H,8H2,1H3,(H,18,22)(H,21,23)(H,17,19,20)
InChIKey	InChI	1.06	YBGHYPFMRIDXOS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)Nc1cccc(CNC(=O)c2ncnc3[nH]ccc23)c1
SMILES	CACTVS	3.385	COC(=O)Nc1cccc(CNC(=O)c2ncnc3[nH]ccc23)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COC(=O)Nc1cccc(c1)CNC(=O)c2c3cc[nH]c3ncn2
SMILES	OpenEye OEToolkits	3.1.0.0	COC(=O)Nc1cccc(c1)CNC(=O)c2c3cc[nH]c3ncn2