6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol

C22H29ClFN5O3 — CID 171613320

About 6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol

6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol (PubChem CID 171613320) has the molecular formula C22H29ClFN5O3 and a molecular weight of 465.96 g/mol. Its IUPAC name is 6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol.

Molecular Properties

• Compound Name: 6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol
• PubChem CID: 171613320
• Molecular Formula: C22H29ClFN5O3
• Molecular Weight: 465.96 g/mol
• Exact Mass: 465.19
• IUPAC Name: 6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol
• SMILES: CO[C@@H]1C[C@@H](COc2nc(N3CCCC4(CC(O)C4)C3)c3cnc(Cl)c(F)c3n2)N(C)C1
• InChI: InChI=1S/C22H29ClFN5O3/c1-28-10-15(31-2)6-13(28)11-32-21-26-18-16(9-25-19(23)17(18)24)20(27-21)29-5-3-4-22(12-29)7-14(30)8-22/h9,13-15,30H,3-8,10-12H2,1-2H3/t13-,14?,15+,22?/m0/s1
• InChIKey: XPLRJJNXYKDBCO-ODRXNTGYSA-N
• XLogP: 2.66
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.96
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?

The IUPAC name of 6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol (CID 171613320) is 6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol.

What is the SMILES notation for 6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?

The canonical SMILES for 6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol is CO[C@@H]1C[C@@H](COc2nc(N3CCCC4(CC(O)C4)C3)c3cnc(Cl)c(F)c3n2)N(C)C1.

What is the InChIKey of 6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?

The InChIKey is XPLRJJNXYKDBCO-ODRXNTGYSA-N. The full InChI is InChI=1S/C22H29ClFN5O3/c1-28-10-15(31-2)6-13(28)11-32-21-26-18-16(9-25-19(23)17(18)24)20(27-21)29-5-3-4-22(12-29)7-14(30)8-22/h9,13-15,30H,3-8,10-12H2,1-2H3/t13-,14?,15+,22?/m0/s1.

What are the key properties of 6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol?

6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol has a molecular weight of 465.96 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[7-chloro-8-fluoro-2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-6-azaspiro[3.5]nonan-2-ol is sourced from PubChem (CID 171613320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).