4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine

C22H26ClF2N5O — CID 171783337

About 4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine

4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine (PubChem CID 171783337) has the molecular formula C22H26ClF2N5O and a molecular weight of 449.93 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine
• PubChem CID: 171783337
• Molecular Formula: C22H26ClF2N5O
• Molecular Weight: 449.93 g/mol
• Exact Mass: 449.18
• IUPAC Name: 4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine
• SMILES: Cc1nc(Cl)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CCC4C3)c12
• InChI: InChI=1S/C22H26ClF2N5O/c1-12-16-18(17(25)19(23)26-12)27-21(28-20(16)29-8-13-3-4-14(13)9-29)31-11-22-5-2-6-30(22)10-15(24)7-22/h13-15H,2-11H2,1H3/t13?,14?,15-,22+/m1/s1
• InChIKey: ZETVVFDBVIAUMG-SAPGHZKKSA-N
• XLogP: 3.93
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.93
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine?

The IUPAC name of 4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine (CID 171783337) is 4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine is Cc1nc(Cl)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CCC4C3)c12.

What is the InChIKey of 4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine?

The InChIKey is ZETVVFDBVIAUMG-SAPGHZKKSA-N. The full InChI is InChI=1S/C22H26ClF2N5O/c1-12-16-18(17(25)19(23)26-12)27-21(28-20(16)29-8-13-3-4-14(13)9-29)31-11-22-5-2-6-30(22)10-15(24)7-22/h13-15H,2-11H2,1H3/t13?,14?,15-,22+/m1/s1.

What are the key properties of 4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine?

4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine has a molecular weight of 449.93 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-azabicyclo[3.2.0]heptan-3-yl)-7-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 171783337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).