4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

C31H33BrN6O3 — CID 164992216

About 4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide

4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 164992216) has the molecular formula C31H33BrN6O3 and a molecular weight of 617.55 g/mol. Its IUPAC name is 4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 164992216
• Molecular Formula: C31H33BrN6O3
• Molecular Weight: 617.55 g/mol
• Exact Mass: 616.18
• IUPAC Name: 4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c(-n3ccc(CC(C)C)n3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C)c2)C3)cc1
• InChI: InChI=1S/C31H33BrN6O3/c1-18(2)14-23-12-13-37(35-23)31-34-27-17-36(29(40)22-8-11-26(32)19(3)15-22)20(4)16-25(27)30(41)38(31)24-9-6-21(7-10-24)28(39)33-5/h6-13,15,18,20H,14,16-17H2,1-5H3,(H,33,39)/t20-/m1/s1
• InChIKey: OEMLAMUTHRZFFN-HXUWFJFHSA-N
• XLogP: 4.63
• TPSA: 102.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.55
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The IUPAC name of 4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 164992216) is 4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

What is the SMILES notation for 4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The canonical SMILES for 4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c(-n3ccc(CC(C)C)n3)nc3c(c2=O)C[C@@H](C)N(C(=O)c2ccc(Br)c(C)c2)C3)cc1.

What is the InChIKey of 4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

The InChIKey is OEMLAMUTHRZFFN-HXUWFJFHSA-N. The full InChI is InChI=1S/C31H33BrN6O3/c1-18(2)14-23-12-13-37(35-23)31-34-27-17-36(29(40)22-8-11-26(32)19(3)15-22)20(4)16-25(27)30(41)38(31)24-9-6-21(7-10-24)28(39)33-5/h6-13,15,18,20H,14,16-17H2,1-5H3,(H,33,39)/t20-/m1/s1.

What are the key properties of 4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide?

4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 617.55 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(6R)-7-(4-bromo-3-methylbenzoyl)-6-methyl-2-[3-(2-methylpropyl)pyrazol-1-yl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 164992216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).