3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile

C26H22ClF2N6OP — CID 174227560

About 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile

3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile (PubChem CID 174227560) has the molecular formula C26H22ClF2N6OP and a molecular weight of 538.93 g/mol. Its IUPAC name is 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile.

Molecular Properties

• Compound Name: 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
• PubChem CID: 174227560
• Molecular Formula: C26H22ClF2N6OP
• Molecular Weight: 538.93 g/mol
• Exact Mass: 538.12
• IUPAC Name: 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile
• SMILES: Cc1nc2cc(F)c(-c3cnc(P4(=O)CCCC4)nc3)nc2c(NC(C)c2cc(C#N)ccc2F)c1Cl
• InChI: InChI=1S/C26H22ClF2N6OP/c1-14(18-9-16(11-30)5-6-19(18)28)34-25-22(27)15(2)33-21-10-20(29)23(35-24(21)25)17-12-31-26(32-13-17)37(36)7-3-4-8-37/h5-6,9-10,12-14H,3-4,7-8H2,1-2H3,(H,33,34)
• InChIKey: QKPQHPUOBUUHMP-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 104.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.93
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

The IUPAC name of 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile (CID 174227560) is 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile.

What is the SMILES notation for 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

The canonical SMILES for 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile is Cc1nc2cc(F)c(-c3cnc(P4(=O)CCCC4)nc3)nc2c(NC(C)c2cc(C#N)ccc2F)c1Cl.

What is the InChIKey of 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

The InChIKey is QKPQHPUOBUUHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2N6OP/c1-14(18-9-16(11-30)5-6-19(18)28)34-25-22(27)15(2)33-21-10-20(29)23(35-24(21)25)17-12-31-26(32-13-17)37(36)7-3-4-8-37/h5-6,9-10,12-14H,3-4,7-8H2,1-2H3,(H,33,34).

What are the key properties of 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile?

3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile has a molecular weight of 538.93 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[[3-chloro-7-fluoro-2-methyl-6-[2-(1-oxo-1λ5-phospholan-1-yl)pyrimidin-5-yl]-1,5-naphthyridin-4-yl]amino]ethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 174227560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).