3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide

C34H37FN8O2 — CID 70927732

About 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide

3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide (PubChem CID 70927732) has the molecular formula C34H37FN8O2 and a molecular weight of 608.72 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide
• PubChem CID: 70927732
• Molecular Formula: C34H37FN8O2
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.30
• IUPAC Name: 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(CF)c2)cc1N1Cc2cnc(Nc3ccc(CN4CCN(C)CC4)cc3)nc2N(C)C1=O
• InChI: InChI=1S/C34H37FN8O2/c1-23-7-10-29(37-32(44)26-6-4-5-25(17-26)19-35)18-30(23)43-22-27-20-36-33(39-31(27)41(3)34(43)45)38-28-11-8-24(9-12-28)21-42-15-13-40(2)14-16-42/h4-12,17-18,20H,13-16,19,21-22H2,1-3H3,(H,37,44)(H,36,38,39)
• InChIKey: HYHHSAJOMJXDND-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide?

The IUPAC name of 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide (CID 70927732) is 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide.

What is the SMILES notation for 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide?

The canonical SMILES for 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide is Cc1ccc(NC(=O)c2cccc(CF)c2)cc1N1Cc2cnc(Nc3ccc(CN4CCN(C)CC4)cc3)nc2N(C)C1=O.

What is the InChIKey of 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide?

The InChIKey is HYHHSAJOMJXDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN8O2/c1-23-7-10-29(37-32(44)26-6-4-5-25(17-26)19-35)18-30(23)43-22-27-20-36-33(39-31(27)41(3)34(43)45)38-28-11-8-24(9-12-28)21-42-15-13-40(2)14-16-42/h4-12,17-18,20H,13-16,19,21-22H2,1-3H3,(H,37,44)(H,36,38,39).

What are the key properties of 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide?

3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide has a molecular weight of 608.72 g/mol, XLogP of 5.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]benzamide is sourced from PubChem (CID 70927732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).