7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine

C29H38F5N7O3 — CID 170594909

About 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine

7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 170594909) has the molecular formula C29H38F5N7O3 and a molecular weight of 627.66 g/mol. Its IUPAC name is 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 170594909
• Molecular Formula: C29H38F5N7O3
• Molecular Weight: 627.66 g/mol
• Exact Mass: 627.30
• IUPAC Name: 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine
• SMILES: CCC(COCCCOc1nc(N)c2c(OC(C)CC3CCN3)nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2n1)NC
• InChI: InChI=1S/C29H38F5N7O3/c1-5-16(37-4)13-42-9-6-10-43-28-40-25-20(26(36)41-28)27(44-14(2)11-17-7-8-38-17)39-24(23(25)31)18-12-19(35)22(30)15(3)21(18)29(32,33)34/h12,14,16-17,37-38H,5-11,13,35H2,1-4H3,(H2,36,40,41)
• InChIKey: XCVUWMGTGZZFNA-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 142.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.66
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine (CID 170594909) is 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine is CCC(COCCCOc1nc(N)c2c(OC(C)CC3CCN3)nc(-c3cc(N)c(F)c(C)c3C(F)(F)F)c(F)c2n1)NC.

What is the InChIKey of 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is XCVUWMGTGZZFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F5N7O3/c1-5-16(37-4)13-42-9-6-10-43-28-40-25-20(26(36)41-28)27(44-14(2)11-17-7-8-38-17)39-24(23(25)31)18-12-19(35)22(30)15(3)21(18)29(32,33)34/h12,14,16-17,37-38H,5-11,13,35H2,1-4H3,(H2,36,40,41).

What are the key properties of 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine?

7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 627.66 g/mol, XLogP of 4.76, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-amino-4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-5-[1-(azetidin-2-yl)propan-2-yloxy]-8-fluoro-2-[3-[2-(methylamino)butoxy]propoxy]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 170594909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).