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

C28H27F2N5OS — CID 164534687

About 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-yl)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-(thietan-3-yl)pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 164534687) has the molecular formula C28H27F2N5OS and a molecular weight of 519.62 g/mol. Its IUPAC name is 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-yl)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-(thietan-3-yl)pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 164534687
• Molecular Formula: C28H27F2N5OS
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.19
• IUPAC Name: 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-yl)pyrido[4,3-d]pyrimidin-4-amine
• SMILES: Fc1c(-c2cccc3cccc(F)c23)ncc2c(NC3CSC3)nc(OCC34CCCN3CCC4)nc12
• InChI: InChI=1S/C28H27F2N5OS/c29-21-8-2-6-17-5-1-7-19(22(17)21)24-23(30)25-20(13-31-24)26(32-18-14-37-15-18)34-27(33-25)36-16-28-9-3-11-35(28)12-4-10-28/h1-2,5-8,13,18H,3-4,9-12,14-16H2,(H,32,33,34)
• InChIKey: IUQKIGUBUHCBBE-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(thietan-3-yl)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-(thietan-3-yl)pyrido[4,3-d]pyrimidin-4-amine (CID 164534687) is 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-yl)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-(thietan-3-yl)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-(thietan-3-yl)pyrido[4,3-d]pyrimidin-4-amine is Fc1c(-c2cccc3cccc(F)c23)ncc2c(NC3CSC3)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-(thietan-3-yl)pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is IUQKIGUBUHCBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5OS/c29-21-8-2-6-17-5-1-7-19(22(17)21)24-23(30)25-20(13-31-24)26(32-18-14-37-15-18)34-27(33-25)36-16-28-9-3-11-35(28)12-4-10-28/h1-2,5-8,13,18H,3-4,9-12,14-16H2,(H,32,33,34).

What are the key properties of 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-yl)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-(thietan-3-yl)pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 519.62 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(thietan-3-yl)pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164534687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).