5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C32H35ClFN5O2 — CID 163609058

About 5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 163609058) has the molecular formula C32H35ClFN5O2 and a molecular weight of 576.12 g/mol. Its IUPAC name is 5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 163609058
• Molecular Formula: C32H35ClFN5O2
• Molecular Weight: 576.12 g/mol
• Exact Mass: 575.25
• IUPAC Name: 5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CCN1CCC(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5cccc(Cl)c45)ncc23)CC1
• InChI: InChI=1S/C32H35ClFN5O2/c1-2-38-14-8-20(9-15-38)28-24-18-35-29(23-17-22(40)16-21-6-3-7-25(33)26(21)23)27(34)30(24)37-31(36-28)41-19-32-10-4-12-39(32)13-5-11-32/h3,6-7,16-18,20,40H,2,4-5,8-15,19H2,1H3
• InChIKey: HEIHKQGBNHVTJP-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.12
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 163609058) is 5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCN1CCC(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5cccc(Cl)c45)ncc23)CC1.

What is the InChIKey of 5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is HEIHKQGBNHVTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN5O2/c1-2-38-14-8-20(9-15-38)28-24-18-35-29(23-17-22(40)16-21-6-3-7-25(33)26(21)23)27(34)30(24)37-31(36-28)41-19-32-10-4-12-39(32)13-5-11-32/h3,6-7,16-18,20,40H,2,4-5,8-15,19H2,1H3.

What are the key properties of 5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 576.12 g/mol, XLogP of 6.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[4-(1-ethylpiperidin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 163609058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).