3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid

C28H31F3N5O5P — CID 67255162

About 3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid

3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid (PubChem CID 67255162) has the molecular formula C28H31F3N5O5P and a molecular weight of 605.55 g/mol. Its IUPAC name is 3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid.

Molecular Properties

• Compound Name: 3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid
• PubChem CID: 67255162
• Molecular Formula: C28H31F3N5O5P
• Molecular Weight: 605.55 g/mol
• Exact Mass: 605.20
• IUPAC Name: 3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid
• SMILES: CCC(CC)(c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc4c3c(=O)c(C)cn4C)n2)c(OC)c1)P(=O)(O)O
• InChI: InChI=1S/C28H31F3N5O5P/c1-6-27(7-2,42(38,39)40)17-11-12-19(22(13-17)41-5)34-26-32-14-18(28(29,30)31)25(35-26)33-20-9-8-10-21-23(20)24(37)16(3)15-36(21)4/h8-15H,6-7H2,1-5H3,(H2,38,39,40)(H2,32,33,34,35)
• InChIKey: GFMGGFCSGYQCCR-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 138.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid?

The IUPAC name of 3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid (CID 67255162) is 3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid.

What is the SMILES notation for 3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid?

The canonical SMILES for 3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid is CCC(CC)(c1ccc(Nc2ncc(C(F)(F)F)c(Nc3cccc4c3c(=O)c(C)cn4C)n2)c(OC)c1)P(=O)(O)O.

What is the InChIKey of 3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid?

The InChIKey is GFMGGFCSGYQCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N5O5P/c1-6-27(7-2,42(38,39)40)17-11-12-19(22(13-17)41-5)34-26-32-14-18(28(29,30)31)25(35-26)33-20-9-8-10-21-23(20)24(37)16(3)15-36(21)4/h8-15H,6-7H2,1-5H3,(H2,38,39,40)(H2,32,33,34,35).

What are the key properties of 3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid?

3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid has a molecular weight of 605.55 g/mol, XLogP of 6.34, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[(1,3-dimethyl-4-oxoquinolin-5-yl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]pentan-3-ylphosphonic acid is sourced from PubChem (CID 67255162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).