2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol

C30H42F5N7O — CID 177041867

About 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol

2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol (PubChem CID 177041867) has the molecular formula C30H42F5N7O and a molecular weight of 611.70 g/mol. Its IUPAC name is 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol.

Molecular Properties

• Compound Name: 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol
• PubChem CID: 177041867
• Molecular Formula: C30H42F5N7O
• Molecular Weight: 611.70 g/mol
• Exact Mass: 611.34
• IUPAC Name: 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol
• SMILES: CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(NC(CO)CCC)nc(NCCNCCC(C)C)c12
• InChI: InChI=1S/C30H42F5N7O/c1-6-8-18(15-43)39-29-41-27-22(28(42-29)38-13-12-37-11-10-16(3)4)21(9-7-2)40-26(25(27)32)19-14-20(36)24(31)17(5)23(19)30(33,34)35/h14,16,18,37,43H,6-13,15,36H2,1-5H3,(H2,38,39,41,42)
• InChIKey: TXJTZLUCRKQBGF-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 121.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.70
LogP ≤ 5	6.45
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 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol?

The IUPAC name of 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol (CID 177041867) is 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol.

What is the SMILES notation for 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol?

The canonical SMILES for 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol is CCCc1nc(-c2cc(N)c(F)c(C)c2C(F)(F)F)c(F)c2nc(NC(CO)CCC)nc(NCCNCCC(C)C)c12.

What is the InChIKey of 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol?

The InChIKey is TXJTZLUCRKQBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F5N7O/c1-6-8-18(15-43)39-29-41-27-22(28(42-29)38-13-12-37-11-10-16(3)4)21(9-7-2)40-26(25(27)32)19-14-20(36)24(31)17(5)23(19)30(33,34)35/h14,16,18,37,43H,6-13,15,36H2,1-5H3,(H2,38,39,41,42).

What are the key properties of 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol?

2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol has a molecular weight of 611.70 g/mol, XLogP of 6.45, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-8-fluoro-4-[2-(3-methylbutylamino)ethylamino]-5-propylpyrido[4,3-d]pyrimidin-2-yl]amino]pentan-1-ol is sourced from PubChem (CID 177041867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).