ISDA: 15LF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PQX

IUPAC Name: [(2S)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]methanol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCC2)c2cc[nH]c2n1

InChI: InChI=1S/C9H10N4/c1-4-13(5-1)9-7-2-3-10-8(7)11-6-12-9/h2-3,6H,1,4-5H2,(H,10,11,12)

InChI Key: BIBNALXQZOAGQK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H16 N4 O

Molecular weight: 232.282

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	[(2S)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]methanol
OpenEye OEToolkits	3.1.0.0	[(2~{S})-3,3-dimethyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)azetidin-2-yl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1N(CC1(C)C)c1ncnc2[NH]ccc21
InChI	InChI	1.06	InChI=1S/C12H16N4O/c1-12(2)6-16(9(12)5-17)11-8-3-4-13-10(8)14-7-15-11/h3-4,7,9,17H,5-6H2,1-2H3,(H,13,14,15)/t9-/m1/s1
InChIKey	InChI	1.06	ZXQSQWIDGCZQRG-SECBINFHSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1(C)CN([C@@H]1CO)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	CC1(C)CN([CH]1CO)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC1(CN([C@@H]1CO)c2c3cc[nH]c3ncn2)C
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(CN(C1CO)c2c3cc[nH]c3ncn2)C