ISDA: 15FE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DWU

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc([C@@H]2CCN(c3ncnc4[nH]ccc34)C2)cc1

InChI: InChI=1S/C16H16N4/c1-2-4-12(5-3-1)13-7-9-20(10-13)16-14-6-8-17-15(14)18-11-19-16/h1-6,8,11,13H,7,9-10H2,(H,17,18,19)/t13-/m1/s1

InChI Key: OIPCTCNVCFPFAQ-CYBMUJFWSA-N

Physiochemical Descriptor:

Formula: C16 H16 N4 O

Molecular weight: 280.324

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 21

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1ccccc1C1CCN(C1)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C16H16N4O/c21-14-4-2-1-3-12(14)11-6-8-20(9-11)16-13-5-7-17-15(13)18-10-19-16/h1-5,7,10-11,21H,6,8-9H2,(H,17,18,19)/t11-/m1/s1
InChIKey	InChI	1.06	JXAUKBMETQKIPC-LLVKDONJSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccccc1[C@@H]2CCN(C2)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	Oc1ccccc1[CH]2CCN(C2)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)[C@@H]2CCN(C2)c3c4cc[nH]c4ncn3)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)C2CCN(C2)c3c4cc[nH]c4ncn3)O