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

C26H23F3N8O2 — CID 134304723

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

N-[4-methyl-3-[1-methyl-7-[(1-methylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 134304723) has the molecular formula C26H23F3N8O2 and a molecular weight of 536.52 g/mol. Its IUPAC name is N-[4-methyl-3-[1-methyl-7-[(1-methylpyrazol-4-yl)amino]-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-[(1-methylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 134304723
• Molecular Formula: C26H23F3N8O2
• Molecular Weight: 536.52 g/mol
• Exact Mass: 536.19
• IUPAC Name: N-[4-methyl-3-[1-methyl-7-[(1-methylpyrazol-4-yl)amino]-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(Nc3cnn(C)c3)nc2N(C)C1=O
• InChI: InChI=1S/C26H23F3N8O2/c1-15-7-8-19(32-23(38)16-5-4-6-18(9-16)26(27,28)29)10-21(15)37-13-17-11-30-24(33-20-12-31-35(2)14-20)34-22(17)36(3)25(37)39/h4-12,14H,13H2,1-3H3,(H,32,38)(H,30,33,34)
• InChIKey: KNRXPUFRSHTQJW-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.52
LogP ≤ 5	5.11
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-[(1-methylpyrazol-4-yl)amino]-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-[(1-methylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 134304723) is N-[4-methyl-3-[1-methyl-7-[(1-methylpyrazol-4-yl)amino]-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-[(1-methylpyrazol-4-yl)amino]-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-[(1-methylpyrazol-4-yl)amino]-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(Nc3cnn(C)c3)nc2N(C)C1=O.

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

The InChIKey is KNRXPUFRSHTQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N8O2/c1-15-7-8-19(32-23(38)16-5-4-6-18(9-16)26(27,28)29)10-21(15)37-13-17-11-30-24(33-20-12-31-35(2)14-20)34-22(17)36(3)25(37)39/h4-12,14H,13H2,1-3H3,(H,32,38)(H,30,33,34).

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

N-[4-methyl-3-[1-methyl-7-[(1-methylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 536.52 g/mol, XLogP of 5.11, 5 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-[(1-methylpyrazol-4-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134304723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).