(3R,5S)-1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol

C31H33F2N5O2 — CID 164534587

About (3R,5S)-1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol

(3R,5S)-1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol (PubChem CID 164534587) has the molecular formula C31H33F2N5O2 and a molecular weight of 545.63 g/mol. Its IUPAC name is (3R,5S)-1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol.

Molecular Properties

• Compound Name: (3R,5S)-1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol
• PubChem CID: 164534587
• Molecular Formula: C31H33F2N5O2
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.26
• IUPAC Name: (3R,5S)-1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol
• SMILES: C[C@H]1C[C@@H](O)CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)C1
• InChI: InChI=1S/C31H33F2N5O2/c1-19-14-21(39)17-37(16-19)29-23-15-34-27(22-8-2-6-20-7-3-9-24(32)25(20)22)26(33)28(23)35-30(36-29)40-18-31-10-4-12-38(31)13-5-11-31/h2-3,6-9,15,19,21,39H,4-5,10-14,16-18H2,1H3/t19-,21+/m0/s1
• InChIKey: NRUNSXVWGQYJSP-PZJWPPBQSA-N
• XLogP: 5.34
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (3R,5S)-1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol (CID 164534587) is (3R,5S)-1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol.

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

The canonical SMILES for (3R,5S)-1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol is C[C@H]1C[C@@H](O)CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc23)C1.

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

The InChIKey is NRUNSXVWGQYJSP-PZJWPPBQSA-N. The full InChI is InChI=1S/C31H33F2N5O2/c1-19-14-21(39)17-37(16-19)29-23-15-34-27(22-8-2-6-20-7-3-9-24(32)25(20)22)26(33)28(23)35-30(36-29)40-18-31-10-4-12-38(31)13-5-11-31/h2-3,6-9,15,19,21,39H,4-5,10-14,16-18H2,1H3/t19-,21+/m0/s1.

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

(3R,5S)-1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol has a molecular weight of 545.63 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-1-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-5-methylpiperidin-3-ol is sourced from PubChem (CID 164534587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).