2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide

C24H23F3N8O2 — CID 118545209

IUPAC2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)(O)CNC(=O)c1cnc(Nc2ncnc3c2CCN(c2ccc(C#N)c(C(F)(F)F)c2)C3)nc1
InChIInChI=1S/C24H23F3N8O2/c1-23(2,37)12-31-21(36)15-9-29-22(30-10-15)34-20-17-5-6-35(11-19(17)32-13-33-20)16-4-3-14(8-28)18(7-16)24(25,26)27/h3-4,7,9-10,13,37H,5-6,11-12H2,1-2H3,(H,31,36)(H,29,30,32,33,34)
InChIKeyCVRCVLOHKPYLJM-UHFFFAOYSA-N
MW512.50 g/mol
LogP2.96
Rot. Bonds6

About 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide

2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide (PubChem CID 118545209) has the molecular formula C24H23F3N8O2 and a molecular weight of 512.50 g/mol. Its IUPAC name is 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide
PubChem CID118545209
Molecular FormulaC24H23F3N8O2
Molecular Weight512.50 g/mol
Exact Mass512.19
IUPAC Name2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide
SMILESCC(C)(O)CNC(=O)c1cnc(Nc2ncnc3c2CCN(c2ccc(C#N)c(C(F)(F)F)c2)C3)nc1
InChIInChI=1S/C24H23F3N8O2/c1-23(2,37)12-31-21(36)15-9-29-22(30-10-15)34-20-17-5-6-35(11-19(17)32-13-33-20)16-4-3-14(8-28)18(7-16)24(25,26)27/h3-4,7,9-10,13,37H,5-6,11-12H2,1-2H3,(H,31,36)(H,29,30,32,33,34)
InChIKeyCVRCVLOHKPYLJM-UHFFFAOYSA-N
XLogP2.96
TPSA139.95 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide with MolForge

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Related Compounds

US10927111, Example 67
CID 155253631
N-[3-[6-[[(2R)-2-hydroxypropyl]amino]-2-morpholin-4-ylpyrimidin-4-yl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 90460380
US10300067, Example 48
CID 118545102
US10300067, Example 23
CID 118545146
US10300067, Example 22
CID 118545147
US10300067, Example 40
CID 118545158
US10300067, Example 27
CID 118545160
4-(4-((5-(4-(2-hydroxypropan-2-yl)piperidin-1-carbonyl)oxazol-2-yl)amino)-5,6-dihydropyrido[3,4-d]pyrimidin-7(8H)-yl)-2-(trifluoromethyl)benzonitrile
CID 118545172
2-((7-(4-cyano-3-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino)-N-(2,2,2-trifluoroethyl)isonicotinamide
CID 118545179
US10300067, Example 33
CID 118545181
6-((7-(4-cyano-3-(trifluoromethyl)phenyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl)amino)-N-(2,2,2-trifluoroethyl)nicotinamide
CID 118545182
US10300067, Example 32
CID 118545248

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide (CID 118545209) is 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide is CC(C)(O)CNC(=O)c1cnc(Nc2ncnc3c2CCN(c2ccc(C#N)c(C(F)(F)F)c2)C3)nc1.
What is the InChIKey of 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide?
The InChIKey is CVRCVLOHKPYLJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N8O2/c1-23(2,37)12-31-21(36)15-9-29-22(30-10-15)34-20-17-5-6-35(11-19(17)32-13-33-20)16-4-3-14(8-28)18(7-16)24(25,26)27/h3-4,7,9-10,13,37H,5-6,11-12H2,1-2H3,(H,31,36)(H,29,30,32,33,34).
What are the key properties of 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide?
2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide has a molecular weight of 512.50 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-cyano-3-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(2-hydroxy-2-methylpropyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118545209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).