[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol

C34H40FN5O2 — CID 170050155

About [8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol

[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol (PubChem CID 170050155) has the molecular formula C34H40FN5O2 and a molecular weight of 569.73 g/mol. Its IUPAC name is [8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol.

Molecular Properties

• Compound Name: [8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol
• PubChem CID: 170050155
• Molecular Formula: C34H40FN5O2
• Molecular Weight: 569.73 g/mol
• Exact Mass: 569.32
• IUPAC Name: [8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol
• SMILES: CCc1cccc2cccc(-c3ncc4c(N5CCCCCC5)nc(OCC56CCCN5C(CO)CC6)nc4c3F)c12
• InChI: InChI=1S/C34H40FN5O2/c1-2-23-10-7-11-24-12-8-13-26(28(23)24)30-29(35)31-27(20-36-30)32(39-17-5-3-4-6-18-39)38-33(37-31)42-22-34-15-9-19-40(34)25(21-41)14-16-34/h7-8,10-13,20,25,41H,2-6,9,14-19,21-22H2,1H3
• InChIKey: HBXBGEQDBHVZHT-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.73
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol?

The IUPAC name of [8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol (CID 170050155) is [8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol.

What is the SMILES notation for [8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol?

The canonical SMILES for [8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol is CCc1cccc2cccc(-c3ncc4c(N5CCCCCC5)nc(OCC56CCCN5C(CO)CC6)nc4c3F)c12.

What is the InChIKey of [8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol?

The InChIKey is HBXBGEQDBHVZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN5O2/c1-2-23-10-7-11-24-12-8-13-26(28(23)24)30-29(35)31-27(20-36-30)32(39-17-5-3-4-6-18-39)38-33(37-31)42-22-34-15-9-19-40(34)25(21-41)14-16-34/h7-8,10-13,20,25,41H,2-6,9,14-19,21-22H2,1H3.

What are the key properties of [8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol?

[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol has a molecular weight of 569.73 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methanol is sourced from PubChem (CID 170050155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).