7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine

C25H30F4N6O2 — CID 177041978

About 7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine

7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 177041978) has the molecular formula C25H30F4N6O2 and a molecular weight of 522.55 g/mol. Its IUPAC name is 7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 177041978
• Molecular Formula: C25H30F4N6O2
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.24
• IUPAC Name: 7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine
• SMILES: CCC(F)(F)c1c(-c2nc(OC(C)CC3(C)CCN3)c3c(N)nc(OC)nc3c2F)cc(N)c(F)c1C
• InChI: InChI=1S/C25H30F4N6O2/c1-6-25(28,29)16-12(3)17(26)14(30)9-13(16)19-18(27)20-15(21(31)35-23(34-20)36-5)22(33-19)37-11(2)10-24(4)7-8-32-24/h9,11,32H,6-8,10,30H2,1-5H3,(H2,31,34,35)
• InChIKey: BTJGUOMLGPATOZ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 121.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of 7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine (CID 177041978) is 7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for 7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for 7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine is CCC(F)(F)c1c(-c2nc(OC(C)CC3(C)CCN3)c3c(N)nc(OC)nc3c2F)cc(N)c(F)c1C.

What is the InChIKey of 7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is BTJGUOMLGPATOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F4N6O2/c1-6-25(28,29)16-12(3)17(26)14(30)9-13(16)19-18(27)20-15(21(31)35-23(34-20)36-5)22(33-19)37-11(2)10-24(4)7-8-32-24/h9,11,32H,6-8,10,30H2,1-5H3,(H2,31,34,35).

What are the key properties of 7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine?

7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 522.55 g/mol, XLogP of 4.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-amino-2-(1,1-difluoropropyl)-4-fluoro-3-methylphenyl]-8-fluoro-2-methoxy-5-[1-(2-methylazetidin-2-yl)propan-2-yloxy]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 177041978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).