7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine

C22H30ClFN6O — CID 156645755

About 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine

7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 156645755) has the molecular formula C22H30ClFN6O and a molecular weight of 448.97 g/mol. Its IUPAC name is 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
• PubChem CID: 156645755
• Molecular Formula: C22H30ClFN6O
• Molecular Weight: 448.97 g/mol
• Exact Mass: 448.22
• IUPAC Name: 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine
• SMILES: CCCC1(COc2nc(N3CC4CCC(C3)N4)c3cnc(Cl)c(F)c3n2)CCCN1C
• InChI: InChI=1S/C22H30ClFN6O/c1-3-7-22(8-4-9-29(22)2)13-31-21-27-18-16(10-25-19(23)17(18)24)20(28-21)30-11-14-5-6-15(12-30)26-14/h10,14-15,26H,3-9,11-13H2,1-2H3
• InChIKey: HJCTWQCHGRCRQM-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 66.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.97
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

The IUPAC name of 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine (CID 156645755) is 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

The canonical SMILES for 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine is CCCC1(COc2nc(N3CC4CCC(C3)N4)c3cnc(Cl)c(F)c3n2)CCCN1C.

What is the InChIKey of 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

The InChIKey is HJCTWQCHGRCRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN6O/c1-3-7-22(8-4-9-29(22)2)13-31-21-27-18-16(10-25-19(23)17(18)24)20(28-21)30-11-14-5-6-15(12-30)26-14/h10,14-15,26H,3-9,11-13H2,1-2H3.

What are the key properties of 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine?

7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 448.97 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methyl-2-propylpyrrolidin-2-yl)methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 156645755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).