azepane;8-fluoro-7-(4-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-amine

C32H38F2N6O2 — CID 169255481

About azepane;8-fluoro-7-(4-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-amine

azepane;8-fluoro-7-(4-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-amine (PubChem CID 169255481) has the molecular formula C32H38F2N6O2 and a molecular weight of 576.69 g/mol. Its IUPAC name is azepane;8-fluoro-7-(4-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: azepane;8-fluoro-7-(4-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 169255481
• Molecular Formula: C32H38F2N6O2
• Molecular Weight: 576.69 g/mol
• Exact Mass: 576.30
• IUPAC Name: azepane;8-fluoro-7-(4-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-amine
• SMILES: C1CCCNCC1.COc1nc(-c2ccc(F)c3ccccc23)c(F)c2nc(OCC34CCCN3CCC4)nc(N)c12
• InChI: InChI=1S/C26H25F2N5O2.C6H13N/c1-34-24-19-22(20(28)21(30-24)17-8-9-18(27)16-7-3-2-6-15(16)17)31-25(32-23(19)29)35-14-26-10-4-12-33(26)13-5-11-26;1-2-4-6-7-5-3-1/h2-3,6-9H,4-5,10-14H2,1H3,(H2,29,31,32);7H,1-6H2
• InChIKey: VBURKVQAUFXIKR-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 98.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.69
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of azepane;8-fluoro-7-(4-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of azepane;8-fluoro-7-(4-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-amine (CID 169255481) is azepane;8-fluoro-7-(4-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for azepane;8-fluoro-7-(4-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for azepane;8-fluoro-7-(4-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-amine is C1CCCNCC1.COc1nc(-c2ccc(F)c3ccccc23)c(F)c2nc(OCC34CCCN3CCC4)nc(N)c12.

What is the InChIKey of azepane;8-fluoro-7-(4-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is VBURKVQAUFXIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O2.C6H13N/c1-34-24-19-22(20(28)21(30-24)17-8-9-18(27)16-7-3-2-6-15(16)17)31-25(32-23(19)29)35-14-26-10-4-12-33(26)13-5-11-26;1-2-4-6-7-5-3-1/h2-3,6-9H,4-5,10-14H2,1H3,(H2,29,31,32);7H,1-6H2.

What are the key properties of azepane;8-fluoro-7-(4-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-amine?

azepane;8-fluoro-7-(4-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 576.69 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for azepane;8-fluoro-7-(4-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxypyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 169255481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).