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

C31H36BrN5O3 — CID 165007334

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

4-[7-(4-bromo-3-methylbenzoyl)-6-methyl-4-oxo-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (PubChem CID 165007334) has the molecular formula C31H36BrN5O3 and a molecular weight of 606.57 g/mol. Its IUPAC name is 4-[7-(4-bromo-3-methylbenzoyl)-6-methyl-4-oxo-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[7-(4-bromo-3-methylbenzoyl)-6-methyl-4-oxo-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• PubChem CID: 165007334
• Molecular Formula: C31H36BrN5O3
• Molecular Weight: 606.57 g/mol
• Exact Mass: 605.20
• IUPAC Name: 4-[7-(4-bromo-3-methylbenzoyl)-6-methyl-4-oxo-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(-n2c([C@@H]3CCCN3C(C)C)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(C)c2)C3)cc1
• InChI: InChI=1S/C31H36BrN5O3/c1-18(2)35-14-6-7-27(35)28-34-26-17-36(30(39)22-10-13-25(32)19(3)15-22)20(4)16-24(26)31(40)37(28)23-11-8-21(9-12-23)29(38)33-5/h8-13,15,18,20,27H,6-7,14,16-17H2,1-5H3,(H,33,38)/t20?,27-/m0/s1
• InChIKey: QKJSDCMAWJYPBB-OHMHCFLMSA-N
• XLogP: 4.80
• TPSA: 87.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[7-(4-bromo-3-methylbenzoyl)-6-methyl-4-oxo-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide (CID 165007334) is 4-[7-(4-bromo-3-methylbenzoyl)-6-methyl-4-oxo-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide.

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

The canonical SMILES for 4-[7-(4-bromo-3-methylbenzoyl)-6-methyl-4-oxo-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is CNC(=O)c1ccc(-n2c([C@@H]3CCCN3C(C)C)nc3c(c2=O)CC(C)N(C(=O)c2ccc(Br)c(C)c2)C3)cc1.

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

The InChIKey is QKJSDCMAWJYPBB-OHMHCFLMSA-N. The full InChI is InChI=1S/C31H36BrN5O3/c1-18(2)35-14-6-7-27(35)28-34-26-17-36(30(39)22-10-13-25(32)19(3)15-22)20(4)16-24(26)31(40)37(28)23-11-8-21(9-12-23)29(38)33-5/h8-13,15,18,20,27H,6-7,14,16-17H2,1-5H3,(H,33,38)/t20?,27-/m0/s1.

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

4-[7-(4-bromo-3-methylbenzoyl)-6-methyl-4-oxo-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide has a molecular weight of 606.57 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(4-bromo-3-methylbenzoyl)-6-methyl-4-oxo-2-[(2S)-1-propan-2-ylpyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-3-yl]-N-methylbenzamide is sourced from PubChem (CID 165007334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).