ISDA: 15KF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D21

IUPAC Name: 2-[(2S)-1-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1nc(N2CCCC2)c2cc[nH]c2n1

InChI: InChI=1S/C10H12N4/c1-2-6-14(5-1)10-8-3-4-11-9(8)12-7-13-10/h3-4,7H,1-2,5-6H2,(H,11,12,13)

InChI Key: IWEVZVZLDUSNNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H20 N4 O

Molecular weight: 260.335

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-[(2S)-1-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
OpenEye OEToolkits	3.1.0.0	2-[(2~{S})-1-(6-methyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(C)(O)C1CCCN1c1ncnc2[NH]c(C)cc12
InChI	InChI	1.06	InChI=1S/C14H20N4O/c1-9-7-10-12(17-9)15-8-16-13(10)18-6-4-5-11(18)14(2,3)19/h7-8,11,19H,4-6H2,1-3H3,(H,15,16,17)/t11-/m0/s1
InChIKey	InChI	1.06	CAPWQIFSIXQRBB-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1[nH]c2ncnc(N3CCC[C@H]3C(C)(C)O)c2c1
SMILES	CACTVS	3.385	Cc1[nH]c2ncnc(N3CCC[CH]3C(C)(C)O)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc2c([nH]1)ncnc2N3CCC[C@H]3C(C)(C)O
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc2c([nH]1)ncnc2N3CCCC3C(C)(C)O