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

C26H22F3N7O3 — CID 11353172

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

N-[4-methyl-3-[1-methyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11353172) has the molecular formula C26H22F3N7O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is N-[4-methyl-3-[1-methyl-7-[(3-methyl-1,2-oxazol-5-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-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 11353172
• Molecular Formula: C26H22F3N7O3
• Molecular Weight: 537.50 g/mol
• Exact Mass: 537.17
• IUPAC Name: N-[4-methyl-3-[1-methyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)on1
• InChI: InChI=1S/C26H22F3N7O3/c1-14-7-8-19(31-23(37)16-5-4-6-18(10-16)26(27,28)29)11-20(14)36-13-17-12-30-24(32-21-9-15(2)34-39-21)33-22(17)35(3)25(36)38/h4-12H,13H2,1-3H3,(H,31,37)(H,30,32,33)
• InChIKey: UALFGUMBEXZGMW-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 116.49 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	537.50
LogP ≤ 5	5.67
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-methyl-1,2-oxazol-5-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-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide (CID 11353172) is N-[4-methyl-3-[1-methyl-7-[(3-methyl-1,2-oxazol-5-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-[(3-methyl-1,2-oxazol-5-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-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)on1.

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

The InChIKey is UALFGUMBEXZGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7O3/c1-14-7-8-19(31-23(37)16-5-4-6-18(10-16)26(27,28)29)11-20(14)36-13-17-12-30-24(32-21-9-15(2)34-39-21)33-22(17)35(3)25(36)38/h4-12H,13H2,1-3H3,(H,31,37)(H,30,32,33).

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

N-[4-methyl-3-[1-methyl-7-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 537.50 g/mol, XLogP of 5.67, 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-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11353172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).