ISDA: 15KZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1D3L

IUPAC Name: N-{[(1S,2R)-2-hydroxycyclohexyl]methyl}-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCC1CCCCC1)c1ncnc2[nH]ccc12

InChI: InChI=1S/C14H18N4O/c19-14(16-8-10-4-2-1-3-5-10)12-11-6-7-15-13(11)18-9-17-12/h6-7,9-10H,1-5,8H2,(H,16,19)(H,15,17,18)

InChI Key: TYKYEWJESDQEKH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H18 N4 O2

Molecular weight: 274.318

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-{[(1S,2R)-2-hydroxycyclohexyl]methyl}-7H-pyrrolo[2,3-d]pyrimidine-4-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[[(1~{S},2~{R})-2-oxidanylcyclohexyl]methyl]-7~{H}-pyrrolo[2,3-d]pyrimidine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC1CCCCC1CNC(=O)c1ncnc2[NH]ccc12
InChI	InChI	1.06	InChI=1S/C14H18N4O2/c19-11-4-2-1-3-9(11)7-16-14(20)12-10-5-6-15-13(10)18-8-17-12/h5-6,8-9,11,19H,1-4,7H2,(H,16,20)(H,15,17,18)/t9-,11+/m0/s1
InChIKey	InChI	1.06	KWFZYIBEISVZOL-GXSJLCMTSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1CCCC[C@H]1CNC(=O)c2ncnc3[nH]ccc23
SMILES	CACTVS	3.385	O[CH]1CCCC[CH]1CNC(=O)c2ncnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)NC[C@@H]3CCCC[C@H]3O
SMILES	OpenEye OEToolkits	3.1.0.0	c1c[nH]c2c1c(ncn2)C(=O)NCC3CCCCC3O