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

C29H27F3N8O2 — CID 11250108

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

N-[3-[1-cyclopropyl-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11250108) has the molecular formula C29H27F3N8O2 and a molecular weight of 576.58 g/mol. Its IUPAC name is N-[3-[1-cyclopropyl-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[1-cyclopropyl-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 11250108
• Molecular Formula: C29H27F3N8O2
• Molecular Weight: 576.58 g/mol
• Exact Mass: 576.22
• IUPAC Name: N-[3-[1-cyclopropyl-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cc(Nc2ncc3c(n2)N(C2CC2)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1
• InChI: InChI=1S/C29H27F3N8O2/c1-16-7-8-21(34-26(41)18-5-4-6-20(12-18)29(30,31)32)13-23(16)39-15-19-14-33-27(35-24-11-17(2)37-38(24)3)36-25(19)40(28(39)42)22-9-10-22/h4-8,11-14,22H,9-10,15H2,1-3H3,(H,34,41)(H,33,35,36)
• InChIKey: ZNGOJIOJWZKESN-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.58
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-cyclopropyl-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 11250108) is N-[3-[1-cyclopropyl-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[3-[1-cyclopropyl-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1cc(Nc2ncc3c(n2)N(C2CC2)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1.

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

The InChIKey is ZNGOJIOJWZKESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N8O2/c1-16-7-8-21(34-26(41)18-5-4-6-20(12-18)29(30,31)32)13-23(16)39-15-19-14-33-27(35-24-11-17(2)37-38(24)3)36-25(19)40(28(39)42)22-9-10-22/h4-8,11-14,22H,9-10,15H2,1-3H3,(H,34,41)(H,33,35,36).

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

N-[3-[1-cyclopropyl-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 576.58 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-cyclopropyl-7-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11250108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).