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;butane;ethane;methanol

C32H52F5N7O — CID 177041518

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;butane;ethane;methanol

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;butane;ethane;methanol (PubChem CID 177041518) has the molecular formula C32H52F5N7O and a molecular weight of 645.81 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;butane;ethane;methanol.

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;butane;ethane;methanol
• PubChem CID: 177041518
• Molecular Formula: C32H52F5N7O
• Molecular Weight: 645.81 g/mol
• Exact Mass: 645.42
• 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;butane;ethane;methanol
• SMILES: CC.CCCC.CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(N)nc(NCCNCCC(C)C)c12.CO
• InChI: InChI=1S/C25H32F5N7.C4H10.C2H6.CH4O/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;1-3-4-2;2*1-2/h11-12,33H,5-10,31H2,1-4H3,(H3,32,34,36,37);3-4H2,1-2H3;1-2H3;2H,1H3
• InChIKey: NQVDSSNLMQORQK-UHFFFAOYSA-N
• XLogP: 7.90
• TPSA: 135.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.81
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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;butane;ethane;methanol?

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;butane;ethane;methanol (CID 177041518) 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;butane;ethane;methanol.

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;butane;ethane;methanol?

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;butane;ethane;methanol is CC.CCCC.CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(N)nc(NCCNCCC(C)C)c12.CO.

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;butane;ethane;methanol?

The InChIKey is NQVDSSNLMQORQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F5N7.C4H10.C2H6.CH4O/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;1-3-4-2;2*1-2/h11-12,33H,5-10,31H2,1-4H3,(H3,32,34,36,37);3-4H2,1-2H3;1-2H3;2H,1H3.

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;butane;ethane;methanol?

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;butane;ethane;methanol has a molecular weight of 645.81 g/mol, XLogP of 7.90, 11 rotatable bonds, 5 hydrogen bond donors, and 8 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;butane;ethane;methanol is sourced from PubChem (CID 177041518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).