2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid

C29H24F3N7O4 — CID 11192614

About 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid

2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid (PubChem CID 11192614) has the molecular formula C29H24F3N7O4 and a molecular weight of 591.55 g/mol. Its IUPAC name is 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid
• PubChem CID: 11192614
• Molecular Formula: C29H24F3N7O4
• Molecular Weight: 591.55 g/mol
• Exact Mass: 591.18
• IUPAC Name: 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid
• SMILES: Cc1ccc(Nc2ncc3c(n2)N(CC(=O)O)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1
• InChI: InChI=1S/C29H24F3N7O4/c1-16-6-8-21(35-26(42)18-4-3-5-20(10-18)29(30,31)32)11-23(16)38-14-19-12-34-27(36-22-9-7-17(2)33-13-22)37-25(19)39(28(38)43)15-24(40)41/h3-13H,14-15H2,1-2H3,(H,35,42)(H,40,41)(H,34,36,37)
• InChIKey: CKDJKXHQBCDNMU-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 140.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.55
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid?

The IUPAC name of 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid (CID 11192614) is 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid.

What is the SMILES notation for 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid?

The canonical SMILES for 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid is Cc1ccc(Nc2ncc3c(n2)N(CC(=O)O)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1.

What is the InChIKey of 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid?

The InChIKey is CKDJKXHQBCDNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O4/c1-16-6-8-21(35-26(42)18-4-3-5-20(10-18)29(30,31)32)11-23(16)38-14-19-12-34-27(36-22-9-7-17(2)33-13-22)37-25(19)39(28(38)43)15-24(40)41/h3-13H,14-15H2,1-2H3,(H,35,42)(H,40,41)(H,34,36,37).

What are the key properties of 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid?

2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid has a molecular weight of 591.55 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(6-methyl-3-pyridinyl)amino]-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 11192614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).