8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine

C32H32F2N6O — CID 176869795

About 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine

8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 176869795) has the molecular formula C32H32F2N6O and a molecular weight of 554.65 g/mol. Its IUPAC name is 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 176869795
• Molecular Formula: C32H32F2N6O
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine
• SMILES: Fc1c(-c2cccc3cccc(F)c23)ncc2c(NCCCc3cc[nH]c3)nc(OCC34CCCN3CCC4)nc12
• InChI: InChI=1S/C32H32F2N6O/c33-25-10-2-8-22-7-1-9-23(26(22)25)28-27(34)29-24(19-37-28)30(36-14-3-6-21-11-15-35-18-21)39-31(38-29)41-20-32-12-4-16-40(32)17-5-13-32/h1-2,7-11,15,18-19,35H,3-6,12-14,16-17,20H2,(H,36,38,39)
• InChIKey: IWDRRQBHRNPHDI-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 78.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine (CID 176869795) is 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine.

What is the SMILES notation for 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine?

The canonical SMILES for 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine is Fc1c(-c2cccc3cccc(F)c23)ncc2c(NCCCc3cc[nH]c3)nc(OCC34CCCN3CCC4)nc12.

What is the InChIKey of 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is IWDRRQBHRNPHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N6O/c33-25-10-2-8-22-7-1-9-23(26(22)25)28-27(34)29-24(19-37-28)30(36-14-3-6-21-11-15-35-18-21)39-31(38-29)41-20-32-12-4-16-40(32)17-5-13-32/h1-2,7-11,15,18-19,35H,3-6,12-14,16-17,20H2,(H,36,38,39).

What are the key properties of 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine?

8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 554.65 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-[3-(1H-pyrrol-3-yl)propyl]pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 176869795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).