N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

C32H29F3N8O — CID 59407147

About N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide

N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (PubChem CID 59407147) has the molecular formula C32H29F3N8O and a molecular weight of 598.63 g/mol. Its IUPAC name is N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
• PubChem CID: 59407147
• Molecular Formula: C32H29F3N8O
• Molecular Weight: 598.63 g/mol
• Exact Mass: 598.24
• IUPAC Name: N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
• SMILES: CCc1cc(NC(=O)N2CCc3nc(-c4cncnc4)nc(-c4ccccc4C)c3C2)cc(-c2cnn(CC(F)(F)F)c2)c1
• InChI: InChI=1S/C32H29F3N8O/c1-3-21-10-22(24-15-38-43(16-24)18-32(33,34)35)12-25(11-21)39-31(44)42-9-8-28-27(17-42)29(26-7-5-4-6-20(26)2)41-30(40-28)23-13-36-19-37-14-23/h4-7,10-16,19H,3,8-9,17-18H2,1-2H3,(H,39,44)
• InChIKey: RHKVUQPWXFCTTK-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.63
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide (CID 59407147) is N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is CCc1cc(NC(=O)N2CCc3nc(-c4cncnc4)nc(-c4ccccc4C)c3C2)cc(-c2cnn(CC(F)(F)F)c2)c1.

What is the InChIKey of N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

The InChIKey is RHKVUQPWXFCTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3N8O/c1-3-21-10-22(24-15-38-43(16-24)18-32(33,34)35)12-25(11-21)39-31(44)42-9-8-28-27(17-42)29(26-7-5-4-6-20(26)2)41-30(40-28)23-13-36-19-37-14-23/h4-7,10-16,19H,3,8-9,17-18H2,1-2H3,(H,39,44).

What are the key properties of N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide?

N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide has a molecular weight of 598.63 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-ethyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]phenyl]-4-(2-methylphenyl)-2-pyrimidin-5-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59407147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).