ISDA: 9Q1G

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CNQ

IUPAC Name: (2S)-2-(4-bromophenyl)-2-(5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CN2CCc3cncnc3C2)cc1

InChI: InChI=1S/C14H15N3/c1-2-4-12(5-3-1)9-17-7-6-13-8-15-11-16-14(13)10-17/h1-5,8,11H,6-7,9-10H2

InChI Key: PPYMYPRBWSIAIW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H15 Br N4 O

Molecular weight: 347.210

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(2S)-2-(4-bromophenyl)-2-(5,8-dihydropyrido[3,4-d]pyrimidin-7(6H)-yl)acetamide
OpenEye OEToolkits	3.1.0.0	(2~{S})-2-(4-bromophenyl)-2-(6,8-dihydro-5~{H}-pyrido[3,4-d]pyrimidin-7-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1ccc(cc1)C(C(N)=O)N1CCc2cncnc2C1
InChI	InChI	1.06	InChI=1S/C15H15BrN4O/c16-12-3-1-10(2-4-12)14(15(17)21)20-6-5-11-7-18-9-19-13(11)8-20/h1-4,7,9,14H,5-6,8H2,(H2,17,21)/t14-/m0/s1
InChIKey	InChI	1.06	HVNREMAUPHVTGZ-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)[C@@H](N1CCc2cncnc2C1)c3ccc(Br)cc3
SMILES	CACTVS	3.385	NC(=O)[CH](N1CCc2cncnc2C1)c3ccc(Br)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1[C@@H](C(=O)N)N2CCc3cncnc3C2)Br
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(C(=O)N)N2CCc3cncnc3C2)Br

Chemical Database Mapping

Database	Reference ID
PubChem	95289585
ZINC	ZINC000069485943