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

C33H33F3N8O2 — CID 11239054

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

N-[4-methyl-3-[1-methyl-7-[3-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11239054) has the molecular formula C33H33F3N8O2 and a molecular weight of 630.68 g/mol. Its IUPAC name is N-[4-methyl-3-[1-methyl-7-[3-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[1-methyl-7-[3-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 11239054
• Molecular Formula: C33H33F3N8O2
• Molecular Weight: 630.68 g/mol
• Exact Mass: 630.27
• IUPAC Name: N-[4-methyl-3-[1-methyl-7-[3-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(N4CCN(C)CC4)c3)nc2N(C)C1=O
• InChI: InChI=1S/C33H33F3N8O2/c1-21-10-11-26(38-30(45)22-6-4-7-24(16-22)33(34,35)36)18-28(21)44-20-23-19-37-31(40-29(23)42(3)32(44)46)39-25-8-5-9-27(17-25)43-14-12-41(2)13-15-43/h4-11,16-19H,12-15,20H2,1-3H3,(H,38,45)(H,37,39,40)
• InChIKey: GYRQRPNAXRGOCA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 96.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.68
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[4-methyl-3-[1-methyl-7-[3-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 11239054) is N-[4-methyl-3-[1-methyl-7-[3-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[4-methyl-3-[1-methyl-7-[3-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(N4CCN(C)CC4)c3)nc2N(C)C1=O.

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

The InChIKey is GYRQRPNAXRGOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N8O2/c1-21-10-11-26(38-30(45)22-6-4-7-24(16-22)33(34,35)36)18-28(21)44-20-23-19-37-31(40-29(23)42(3)32(44)46)39-25-8-5-9-27(17-25)43-14-12-41(2)13-15-43/h4-11,16-19H,12-15,20H2,1-3H3,(H,38,45)(H,37,39,40).

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

N-[4-methyl-3-[1-methyl-7-[3-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 630.68 g/mol, XLogP of 6.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[1-methyl-7-[3-(4-methylpiperazin-1-yl)anilino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11239054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).