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

C28H33FN8O2 — CID 70927719

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

3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide (PubChem CID 70927719) has the molecular formula C28H33FN8O2 and a molecular weight of 532.62 g/mol. Its IUPAC name is 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

• Compound Name: 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide
• PubChem CID: 70927719
• Molecular Formula: C28H33FN8O2
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.27
• IUPAC Name: 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide
• SMILES: CNc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3ccc(N4CCN(C)CC4)c(CF)c3)ccc1C)C2
• InChI: InChI=1S/C28H33FN8O2/c1-18-5-7-22(14-24(18)37-17-21-16-31-27(30-2)33-25(21)35(4)28(37)39)32-26(38)19-6-8-23(20(13-19)15-29)36-11-9-34(3)10-12-36/h5-8,13-14,16H,9-12,15,17H2,1-4H3,(H,32,38)(H,30,31,33)
• InChIKey: QSZSRRIOSHGKHK-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	3.88
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-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide?

The IUPAC name of 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide (CID 70927719) is 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide.

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

The canonical SMILES for 3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide is CNc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3ccc(N4CCN(C)CC4)c(CF)c3)ccc1C)C2.

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

The InChIKey is QSZSRRIOSHGKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN8O2/c1-18-5-7-22(14-24(18)37-17-21-16-31-27(30-2)33-25(21)35(4)28(37)39)32-26(38)19-6-8-23(20(13-19)15-29)36-11-9-34(3)10-12-36/h5-8,13-14,16H,9-12,15,17H2,1-4H3,(H,32,38)(H,30,31,33).

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

3-(fluoromethyl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 532.62 g/mol, XLogP of 3.88, 6 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-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 70927719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).