3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile

C28H27N7O4 — CID 121360958

IUPAC3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile
SMILESCOC1CCC(N2c3nc(Nc4ccc5[nH]c(=O)oc5c4)ncc3N(c3cccc(C#N)c3)C(=O)[C@H]2C)CC1
InChIInChI=1S/C28H27N7O4/c1-16-26(36)35(20-5-3-4-17(12-20)14-29)23-15-30-27(31-18-6-11-22-24(13-18)39-28(37)32-22)33-25(23)34(16)19-7-9-21(38-2)10-8-19/h3-6,11-13,15-16,19,21H,7-10H2,1-2H3,(H,32,37)(H,30,31,33)/t16-,19?,21?/m1/s1
InChIKeyJXRSVYWTBIKTIC-YLZJTPGZSA-N
MW525.57 g/mol
LogP4.36
Rot. Bonds5

About 3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile

3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile (PubChem CID 121360958) has the molecular formula C28H27N7O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is 3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile.

Molecular Properties

Compound Name3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile
PubChem CID121360958
Molecular FormulaC28H27N7O4
Molecular Weight525.57 g/mol
Exact Mass525.21
IUPAC Name3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile
SMILESCOC1CCC(N2c3nc(Nc4ccc5[nH]c(=O)oc5c4)ncc3N(c3cccc(C#N)c3)C(=O)[C@H]2C)CC1
InChIInChI=1S/C28H27N7O4/c1-16-26(36)35(20-5-3-4-17(12-20)14-29)23-15-30-27(31-18-6-11-22-24(13-18)39-28(37)32-22)33-25(23)34(16)19-7-9-21(38-2)10-8-19/h3-6,11-13,15-16,19,21H,7-10H2,1-2H3,(H,32,37)(H,30,31,33)/t16-,19?,21?/m1/s1
InChIKeyJXRSVYWTBIKTIC-YLZJTPGZSA-N
XLogP4.36
TPSA140.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(7R)-2-(3,5-difluoro-4-hydroxyanilino)-7-methyl-8-(4-methylcyclohexyl)-6-oxo-7H-pteridin-5-yl]benzonitrile
CID 121360955
3-[(7R)-8-cyclohexyl-7-methyl-6-oxo-2-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-7H-pteridin-5-yl]benzonitrile
CID 121361023
3-[(7R)-2-[(4-fluoro-2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7-methyl-8-(3-methylbutyl)-6-oxo-7H-pteridin-5-yl]benzonitrile
CID 121361118
3-[8-(cyclobutylmethyl)-2-(1H-indazol-5-ylamino)-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile
CID 123992789
3-[8-(4,4-difluorocyclohexyl)-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-6-oxo-7H-pteridin-5-yl]benzonitrile
CID 123361483
(7R)-8-cyclohexyl-2-(1H-indazol-5-ylamino)-7-methyl-5-(4-methylphenyl)-7H-pteridin-6-one
CID 71566133
3-[(1-cyclopentyl-2-ethyl-4-methyl-3-oxopyrimido[5,4-e][1,2,4]triazin-7-yl)amino]benzonitrile
CID 69164984
(7R)-8-cyclohexyl-2-[(7-fluoro-1H-indazol-5-yl)amino]-7-methyl-5-(4-morpholin-4-ylphenyl)-7H-pteridin-6-one
CID 71566533
5-[[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one
CID 66659813
2-methoxy-4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]benzonitrile
CID 66659938
4-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]morpholine-3-carbonitrile
CID 66659632
N-[4-[[5-methyl-4-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide
CID 66659217

Frequently Asked Questions

What is the IUPAC name of 3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile?
The IUPAC name of 3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile (CID 121360958) is 3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile.
What is the SMILES notation for 3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile?
The canonical SMILES for 3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile is COC1CCC(N2c3nc(Nc4ccc5[nH]c(=O)oc5c4)ncc3N(c3cccc(C#N)c3)C(=O)[C@H]2C)CC1.
What is the InChIKey of 3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile?
The InChIKey is JXRSVYWTBIKTIC-YLZJTPGZSA-N. The full InChI is InChI=1S/C28H27N7O4/c1-16-26(36)35(20-5-3-4-17(12-20)14-29)23-15-30-27(31-18-6-11-22-24(13-18)39-28(37)32-22)33-25(23)34(16)19-7-9-21(38-2)10-8-19/h3-6,11-13,15-16,19,21H,7-10H2,1-2H3,(H,32,37)(H,30,31,33)/t16-,19?,21?/m1/s1.
What are the key properties of 3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile?
3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile has a molecular weight of 525.57 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7R)-8-(4-methoxycyclohexyl)-7-methyl-6-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]-7H-pteridin-5-yl]benzonitrile is sourced from PubChem (CID 121360958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).