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

C29H29F2N5O — CID 167120051

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

N-cyclobutyl-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine (PubChem CID 167120051) has the molecular formula C29H29F2N5O and a molecular weight of 501.58 g/mol. Its IUPAC name is N-cyclobutyl-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-cyclobutyl-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 167120051
• Molecular Formula: C29H29F2N5O
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: N-cyclobutyl-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine
• SMILES: Fc1c(-c2cccc3cccc(F)c23)ncc2c(NC3CCC3)nc(OCC34CCCN3CCC4)nc12
• InChI: InChI=1S/C29H29F2N5O/c30-22-11-2-7-18-6-1-10-20(23(18)22)25-24(31)26-21(16-32-25)27(33-19-8-3-9-19)35-28(34-26)37-17-29-12-4-14-36(29)15-5-13-29/h1-2,6-7,10-11,16,19H,3-5,8-9,12-15,17H2,(H,33,34,35)
• InChIKey: MJUITTNMRCVLSI-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-cyclobutyl-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine (CID 167120051) is N-cyclobutyl-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine.

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

The canonical SMILES for N-cyclobutyl-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine is Fc1c(-c2cccc3cccc(F)c23)ncc2c(NC3CCC3)nc(OCC34CCCN3CCC4)nc12.

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

The InChIKey is MJUITTNMRCVLSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O/c30-22-11-2-7-18-6-1-10-20(23(18)22)25-24(31)26-21(16-32-25)27(33-19-8-3-9-19)35-28(34-26)37-17-29-12-4-14-36(29)15-5-13-29/h1-2,6-7,10-11,16,19H,3-5,8-9,12-15,17H2,(H,33,34,35).

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

N-cyclobutyl-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 501.58 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167120051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).