ISDA: 3SRV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: S19

IUPAC Name: 2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ccnc(NC3CCOCC3)n2)cc1

InChI: InChI=1S/C15H18N4O/c1-2-4-12(5-3-1)17-14-6-9-16-15(19-14)18-13-7-10-20-11-8-13/h1-6,9,13H,7-8,10-11H2,(H2,16,17,18,19)

InChI Key: CJHZFUBPKWVTHW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H22 N6 O2

Molecular weight: 342.396

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	2-{[(3R,4R)-3-aminotetrahydro-2H-pyran-4-yl]amino}-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide
OpenEye OEToolkits	1.7.2	2-[[(3R,4R)-3-azanyloxan-4-yl]amino]-4-[(4-methylphenyl)amino]pyrimidine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N)c1c(nc(nc1)NC2CCOCC2N)Nc3ccc(cc3)C
InChI	InChI	1.03	InChI=1S/C17H22N6O2/c1-10-2-4-11(5-3-10)21-16-12(15(19)24)8-20-17(23-16)22-14-6-7-25-9-13(14)18/h2-5,8,13-14H,6-7,9,18H2,1H3,(H2,19,24)(H2,20,21,22,23)/t13-,14+/m0/s1
InChIKey	InChI	1.03	KBPYMFSSFLOJPH-UONOGXRCSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1ccc(Nc2nc(N[C@@H]3CCOC[C@@H]3N)ncc2C(N)=O)cc1
SMILES	CACTVS	3.370	Cc1ccc(Nc2nc(N[CH]3CCOC[CH]3N)ncc2C(N)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	Cc1ccc(cc1)Nc2c(cnc(n2)N[C@@H]3CCOC[C@@H]3N)C(=O)N
SMILES	OpenEye OEToolkits	1.7.2	Cc1ccc(cc1)Nc2c(cnc(n2)NC3CCOCC3N)C(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	46865656
SureChEMBL	SCHEMBL1312033