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

C31H34ClFN6O2 — CID 170362351

About 5-chloro-4-[4-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-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 170362351) has the molecular formula C31H34ClFN6O2 and a molecular weight of 577.10 g/mol. Its IUPAC name is 5-chloro-4-[4-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-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: 170362351
• Molecular Formula: C31H34ClFN6O2
• Molecular Weight: 577.10 g/mol
• Exact Mass: 576.24
• IUPAC Name: 5-chloro-4-[4-(4-ethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CCN1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5cccc(Cl)c45)ncc23)CC1
• InChI: InChI=1S/C31H34ClFN6O2/c1-2-37-12-14-38(15-13-37)29-23-18-34-27(22-17-21(40)16-20-6-3-7-24(32)25(20)22)26(33)28(23)35-30(36-29)41-19-31-8-4-10-39(31)11-5-9-31/h3,6-7,16-18,40H,2,4-5,8-15,19H2,1H3
• InChIKey: QRHCWLUUWCMFQL-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.10
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 170362351) is 5-chloro-4-[4-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCN1CCN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5cccc(Cl)c45)ncc23)CC1.

What is the InChIKey of 5-chloro-4-[4-(4-ethylpiperazin-1-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 QRHCWLUUWCMFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClFN6O2/c1-2-37-12-14-38(15-13-37)29-23-18-34-27(22-17-21(40)16-20-6-3-7-24(32)25(20)22)26(33)28(23)35-30(36-29)41-19-31-8-4-10-39(31)11-5-9-31/h3,6-7,16-18,40H,2,4-5,8-15,19H2,1H3.

What are the key properties of 5-chloro-4-[4-(4-ethylpiperazin-1-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-(4-ethylpiperazin-1-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 577.10 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[4-(4-ethylpiperazin-1-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 170362351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).