1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine

C29H36F2N8O — CID 166535586

About 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine

1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine (PubChem CID 166535586) has the molecular formula C29H36F2N8O and a molecular weight of 550.66 g/mol. Its IUPAC name is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine.

Molecular Properties

• Compound Name: 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine
• PubChem CID: 166535586
• Molecular Formula: C29H36F2N8O
• Molecular Weight: 550.66 g/mol
• Exact Mass: 550.30
• IUPAC Name: 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine
• SMILES: CC.CN1CCC1.COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3nc(N)cc4cccc(F)c34)c(F)c2n1
• InChI: InChI=1S/C23H21F2N7O.C4H9N.C2H6/c1-33-23-30-19-14(22(31-23)32-9-12-5-6-13(10-32)28-12)8-27-21(18(19)25)20-17-11(7-16(26)29-20)3-2-4-15(17)24;1-5-3-2-4-5;1-2/h2-4,7-8,12-13,28H,5-6,9-10H2,1H3,(H2,26,29);2-4H2,1H3;1-2H3
• InChIKey: PNXKDXIPJIRVQT-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.66
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine?

The IUPAC name of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine (CID 166535586) is 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine.

What is the SMILES notation for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine?

The canonical SMILES for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine is CC.CN1CCC1.COc1nc(N2CC3CCC(C2)N3)c2cnc(-c3nc(N)cc4cccc(F)c34)c(F)c2n1.

What is the InChIKey of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine?

The InChIKey is PNXKDXIPJIRVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N7O.C4H9N.C2H6/c1-33-23-30-19-14(22(31-23)32-9-12-5-6-13(10-32)28-12)8-27-21(18(19)25)20-17-11(7-16(26)29-20)3-2-4-15(17)24;1-5-3-2-4-5;1-2/h2-4,7-8,12-13,28H,5-6,9-10H2,1H3,(H2,26,29);2-4H2,1H3;1-2H3.

What are the key properties of 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine?

1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine has a molecular weight of 550.66 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-8-fluoroisoquinolin-3-amine;ethane;1-methylazetidine is sourced from PubChem (CID 166535586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).