3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide

C31H34ClN7O3 — CID 165028791

About 3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide

3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide (PubChem CID 165028791) has the molecular formula C31H34ClN7O3 and a molecular weight of 588.11 g/mol. Its IUPAC name is 3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide
• PubChem CID: 165028791
• Molecular Formula: C31H34ClN7O3
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.24
• IUPAC Name: 3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide
• SMILES: CNC(=O)c1cc(-n2c(N[C@@H](C)c3ccc(C)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C)c2)C3)nn1C
• InChI: InChI=1S/C31H34ClN7O3/c1-17-7-9-21(10-8-17)20(4)34-31-35-25-16-38(29(41)22-11-12-24(32)18(2)13-22)19(3)14-23(25)30(42)39(31)27-15-26(28(40)33-5)37(6)36-27/h7-13,15,19-20H,14,16H2,1-6H3,(H,33,40)(H,34,35)/t19-,20+/m1/s1
• InChIKey: MHTAOZPJFQEPKJ-UXHICEINSA-N
• XLogP: 4.36
• TPSA: 114.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?

The IUPAC name of 3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide (CID 165028791) is 3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide.

What is the SMILES notation for 3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?

The canonical SMILES for 3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide is CNC(=O)c1cc(-n2c(N[C@@H](C)c3ccc(C)cc3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Cl)c(C)c2)C3)nn1C.

What is the InChIKey of 3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?

The InChIKey is MHTAOZPJFQEPKJ-UXHICEINSA-N. The full InChI is InChI=1S/C31H34ClN7O3/c1-17-7-9-21(10-8-17)20(4)34-31-35-25-16-38(29(41)22-11-12-24(32)18(2)13-22)19(3)14-23(25)30(42)39(31)27-15-26(28(40)33-5)37(6)36-27/h7-13,15,19-20H,14,16H2,1-6H3,(H,33,40)(H,34,35)/t19-,20+/m1/s1.

What are the key properties of 3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide?

3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide has a molecular weight of 588.11 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6R)-7-(4-chloro-3-methylbenzoyl)-6-methyl-2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N,1-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 165028791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).