ISDA: 15PS

A1PP3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PP3

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

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

InChI: InChI=1S/C17H18N4O/c1-2-5-13(6-3-1)22-14-7-4-10-21(11-14)17-15-8-9-18-16(15)19-12-20-17/h1-3,5-6,8-9,12,14H,4,7,10-11H2,(H,18,19,20)/t14-/m1/s1

InChI Key: DNXVXFADPLKHIK-CQSZACIVSA-N

Physiochemical Descriptor:

Formula: C17 H18 N4 O

Molecular weight: 294.351

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 22

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	c1nc(c2cc[NH]c2n1)N1CCCC(C1)Oc1ccccc1
InChI	InChI	1.06	InChI=1S/C17H18N4O/c1-2-5-13(6-3-1)22-14-7-4-10-21(11-14)17-15-8-9-18-16(15)19-12-20-17/h1-3,5-6,8-9,12,14H,4,7,10-11H2,(H,18,19,20)/t14-/m1/s1
InChIKey	InChI	1.06	DNXVXFADPLKHIK-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	C1C[C@H](CN(C1)c2ncnc3[nH]ccc23)Oc4ccccc4
SMILES	CACTVS	3.385	C1C[CH](CN(C1)c2ncnc3[nH]ccc23)Oc4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)O[C@@H]2CCCN(C2)c3c4cc[nH]c4ncn3
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)OC2CCCN(C2)c3c4cc[nH]c4ncn3

Feedback Form