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

C29H29F2N5OS — CID 164534398

About 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)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-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 164534398) has the molecular formula C29H29F2N5OS and a molecular weight of 533.65 g/mol. Its IUPAC name is 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)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-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 164534398
• Molecular Formula: C29H29F2N5OS
• Molecular Weight: 533.65 g/mol
• Exact Mass: 533.21
• IUPAC Name: 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine
• SMILES: Fc1c(-c2cccc3cccc(F)c23)ncc2c(NCC3CSC3)nc(OCC34CCCN3CCC4)nc12
• InChI: InChI=1S/C29H29F2N5OS/c30-22-8-2-6-19-5-1-7-20(23(19)22)25-24(31)26-21(14-32-25)27(33-13-18-15-38-16-18)35-28(34-26)37-17-29-9-3-11-36(29)12-4-10-29/h1-2,5-8,14,18H,3-4,9-13,15-17H2,(H,33,34,35)
• InChIKey: XNIVHMVDHWFOKD-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.65
LogP ≤ 5	5.91
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-ylmethyl)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-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine (CID 164534398) is 8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-N-(thietan-3-ylmethyl)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-ylmethyl)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-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine is Fc1c(-c2cccc3cccc(F)c23)ncc2c(NCC3CSC3)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-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine?

The InChIKey is XNIVHMVDHWFOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5OS/c30-22-8-2-6-19-5-1-7-20(23(19)22)25-24(31)26-21(14-32-25)27(33-13-18-15-38-16-18)35-28(34-26)37-17-29-9-3-11-36(29)12-4-10-29/h1-2,5-8,14,18H,3-4,9-13,15-17H2,(H,33,34,35).

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-ylmethyl)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-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 533.65 g/mol, XLogP of 5.91, 7 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-ylmethyl)pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164534398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).