7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine

C25H32F5N7 — CID 177041519

About 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine

7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine (PubChem CID 177041519) has the molecular formula C25H32F5N7 and a molecular weight of 525.57 g/mol. Its IUPAC name is 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine
• PubChem CID: 177041519
• Molecular Formula: C25H32F5N7
• Molecular Weight: 525.57 g/mol
• Exact Mass: 525.26
• IUPAC Name: 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine
• SMILES: CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(N)nc(NCCNCCC(C)C)c12
• InChI: InChI=1S/C25H32F5N7/c1-5-6-16-17-22(36-24(32)37-23(17)34-10-9-33-8-7-12(2)3)20(27)21(35-16)14-11-15(31)19(26)13(4)18(14)25(28,29)30/h11-12,33H,5-10,31H2,1-4H3,(H3,32,34,36,37)
• InChIKey: VECPIMPGDXRRIC-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 114.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.57
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine?

The IUPAC name of 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine (CID 177041519) is 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine?

The canonical SMILES for 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine is CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(N)nc(NCCNCCC(C)C)c12.

What is the InChIKey of 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine?

The InChIKey is VECPIMPGDXRRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F5N7/c1-5-6-16-17-22(36-24(32)37-23(17)34-10-9-33-8-7-12(2)3)20(27)21(35-16)14-11-15(31)19(26)13(4)18(14)25(28,29)30/h11-12,33H,5-10,31H2,1-4H3,(H3,32,34,36,37).

What are the key properties of 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine?

7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine has a molecular weight of 525.57 g/mol, XLogP of 5.46, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-N-[2-(3-methylbutylamino)ethyl]-5-propylpyrido[4,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 177041519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).