7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine

C28H31ClFN7O — CID 156645714

About 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine

7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine (PubChem CID 156645714) has the molecular formula C28H31ClFN7O and a molecular weight of 536.06 g/mol. Its IUPAC name is 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine.

Molecular Properties

• Compound Name: 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine
• PubChem CID: 156645714
• Molecular Formula: C28H31ClFN7O
• Molecular Weight: 536.06 g/mol
• Exact Mass: 535.23
• IUPAC Name: 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine
• SMILES: CN1CCCC1.COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cncc4cccc(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C23H20ClFN6O.C5H11N/c1-32-23-29-21-16(22(30-23)31-10-13-5-6-14(11-31)28-13)9-27-20(19(21)25)15-8-26-7-12-3-2-4-17(24)18(12)15;1-6-4-2-3-5-6/h2-4,7-9,13-14,28H,5-6,10-11H2,1H3;2-5H2,1H3
• InChIKey: ZWHVBNSFEYJZIU-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 79.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.06
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine?

The IUPAC name of 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine (CID 156645714) is 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine.

What is the SMILES notation for 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine?

The canonical SMILES for 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine is CN1CCCC1.COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cncc4cccc(Cl)c34)c(F)c2n1.

What is the InChIKey of 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine?

The InChIKey is ZWHVBNSFEYJZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN6O.C5H11N/c1-32-23-29-21-16(22(30-23)31-10-13-5-6-14(11-31)28-13)9-27-20(19(21)25)15-8-26-7-12-3-2-4-17(24)18(12)15;1-6-4-2-3-5-6/h2-4,7-9,13-14,28H,5-6,10-11H2,1H3;2-5H2,1H3.

What are the key properties of 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine?

7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine has a molecular weight of 536.06 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine is sourced from PubChem (CID 156645714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).