ISDA: 15FF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DW0

IUPAC Name: 4-[(3R)-3-(pyridin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc([C@H]2CCN(c3ncnc4[nH]ccc34)C2)ccn1

InChI: InChI=1S/C15H15N5/c1-5-16-6-2-11(1)12-4-8-20(9-12)15-13-3-7-17-14(13)18-10-19-15/h1-3,5-7,10,12H,4,8-9H2,(H,17,18,19)/t12-/m0/s1

InChI Key: BPNNGAURAGPQJJ-LBPRGKRZSA-N

Physiochemical Descriptor:

Formula: C15 H15 N5

Molecular weight: 265.313

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-[(3R)-3-(pyridin-4-yl)pyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits	3.1.0.0	4-[(3~{R})-3-pyridin-4-ylpyrrolidin-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	n1cnc(c2cc[NH]c12)N1CCC(C1)c1ccncc1
InChI	InChI	1.06	InChI=1S/C15H15N5/c1-5-16-6-2-11(1)12-4-8-20(9-12)15-13-3-7-17-14(13)18-10-19-15/h1-3,5-7,10,12H,4,8-9H2,(H,17,18,19)/t12-/m0/s1
InChIKey	InChI	1.06	BPNNGAURAGPQJJ-LBPRGKRZSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CN(C[C@H]1c2ccncc2)c3ncnc4[nH]ccc34
SMILES	CACTVS	3.385	C1CN(C[CH]1c2ccncc2)c3ncnc4[nH]ccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC[C@@H](C3)c4ccncc4
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)N3CCC(C3)c4ccncc4