3-[2-(azepan-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

C29H32F2N6O2 — CID 11613485

About 3-[2-(azepan-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide

3-[2-(azepan-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 11613485) has the molecular formula C29H32F2N6O2 and a molecular weight of 534.61 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3-[2-(azepan-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• PubChem CID: 11613485
• Molecular Formula: C29H32F2N6O2
• Molecular Weight: 534.61 g/mol
• Exact Mass: 534.26
• IUPAC Name: 3-[2-(azepan-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide
• SMILES: Cc1ccc(C(=O)NC(C)C)cc1-c1nc(N2CCCCCC2)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C29H32F2N6O2/c1-17(2)33-27(38)19-12-11-18(3)20(15-19)24-21-16-32-29(39)37(25-22(30)9-8-10-23(25)31)26(21)35-28(34-24)36-13-6-4-5-7-14-36/h8-12,15,17H,4-7,13-14,16H2,1-3H3,(H,32,39)(H,33,38)
• InChIKey: UWQNAXQMIVVJAV-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.61
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The IUPAC name of 3-[2-(azepan-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide (CID 11613485) is 3-[2-(azepan-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide.

What is the SMILES notation for 3-[2-(azepan-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The canonical SMILES for 3-[2-(azepan-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is Cc1ccc(C(=O)NC(C)C)cc1-c1nc(N2CCCCCC2)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of 3-[2-(azepan-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

The InChIKey is UWQNAXQMIVVJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F2N6O2/c1-17(2)33-27(38)19-12-11-18(3)20(15-19)24-21-16-32-29(39)37(25-22(30)9-8-10-23(25)31)26(21)35-28(34-24)36-13-6-4-5-7-14-36/h8-12,15,17H,4-7,13-14,16H2,1-3H3,(H,32,39)(H,33,38).

What are the key properties of 3-[2-(azepan-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide?

3-[2-(azepan-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 534.61 g/mol, XLogP of 5.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(azepan-1-yl)-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 11613485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).