N-[3-[7-[(2,5-dimethylpyrazol-3-yl)-methylamino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C28H27F3N8O2 — CID 118735491

About N-[3-[7-[(2,5-dimethylpyrazol-3-yl)-methylamino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-[(2,5-dimethylpyrazol-3-yl)-methylamino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 118735491) has the molecular formula C28H27F3N8O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is N-[3-[7-[(2,5-dimethylpyrazol-3-yl)-methylamino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[7-[(2,5-dimethylpyrazol-3-yl)-methylamino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 118735491
• Molecular Formula: C28H27F3N8O2
• Molecular Weight: 564.57 g/mol
• Exact Mass: 564.22
• IUPAC Name: N-[3-[7-[(2,5-dimethylpyrazol-3-yl)-methylamino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cc(N(C)c2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1
• InChI: InChI=1S/C28H27F3N8O2/c1-16-9-10-21(33-25(40)18-7-6-8-20(12-18)28(29,30)31)13-22(16)39-15-19-14-32-26(34-24(19)37(4)27(39)41)36(3)23-11-17(2)35-38(23)5/h6-14H,15H2,1-5H3,(H,33,40)
• InChIKey: AKWZZHZHILSCDM-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 99.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.57
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[7-[(2,5-dimethylpyrazol-3-yl)-methylamino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 118735491) is N-[3-[7-[(2,5-dimethylpyrazol-3-yl)-methylamino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[7-[(2,5-dimethylpyrazol-3-yl)-methylamino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1cc(N(C)c2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1.

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

The InChIKey is AKWZZHZHILSCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N8O2/c1-16-9-10-21(33-25(40)18-7-6-8-20(12-18)28(29,30)31)13-22(16)39-15-19-14-32-26(34-24(19)37(4)27(39)41)36(3)23-11-17(2)35-38(23)5/h6-14H,15H2,1-5H3,(H,33,40).

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

N-[3-[7-[(2,5-dimethylpyrazol-3-yl)-methylamino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 564.57 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-[(2,5-dimethylpyrazol-3-yl)-methylamino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118735491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).