(3R,5R)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

C32H32F2N6O3 — CID 170375325

About (3R,5R)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol

(3R,5R)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (PubChem CID 170375325) has the molecular formula C32H32F2N6O3 and a molecular weight of 586.64 g/mol. Its IUPAC name is (3R,5R)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

Molecular Properties

• Compound Name: (3R,5R)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
• PubChem CID: 170375325
• Molecular Formula: C32H32F2N6O3
• Molecular Weight: 586.64 g/mol
• Exact Mass: 586.25
• IUPAC Name: (3R,5R)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H](N)C[C@@H](O)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C32H32F2N6O3/c1-2-22-25(33)6-5-18-11-20(41)13-23(26(18)22)28-27(34)29-24(14-36-28)30(39-15-19(35)12-21(42)16-39)38-31(37-29)43-17-32-7-3-9-40(32)10-4-8-32/h1,5-6,11,13-14,19,21,41-42H,3-4,7-10,12,15-17,35H2/t19-,21-/m1/s1
• InChIKey: WZFMEEZXLVLNDD-TZIWHRDSSA-N
• XLogP: 3.72
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.64
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,5R)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol (CID 170375325) is (3R,5R)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol.

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

The canonical SMILES for (3R,5R)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H](N)C[C@@H](O)C5)nc(OCC56CCCN5CCC6)nc4c3F)c12.

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

The InChIKey is WZFMEEZXLVLNDD-TZIWHRDSSA-N. The full InChI is InChI=1S/C32H32F2N6O3/c1-2-22-25(33)6-5-18-11-20(41)13-23(26(18)22)28-27(34)29-24(14-36-28)30(39-15-19(35)12-21(42)16-39)38-31(37-29)43-17-32-7-3-9-40(32)10-4-8-32/h1,5-6,11,13-14,19,21,41-42H,3-4,7-10,12,15-17,35H2/t19-,21-/m1/s1.

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

(3R,5R)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol has a molecular weight of 586.64 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5R)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 170375325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).