7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one

C35H31F2N5O4 — CID 171106425

About 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one

7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one (PubChem CID 171106425) has the molecular formula C35H31F2N5O4 and a molecular weight of 623.66 g/mol. Its IUPAC name is 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171106425
• Molecular Formula: C35H31F2N5O4
• Molecular Weight: 623.66 g/mol
• Exact Mass: 623.23
• IUPAC Name: 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(NCCc5cccnc5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3C)c12
• InChI: InChI=1S/C35H31F2N5O4/c1-3-25-27(37)8-7-22-14-24(43)15-26(28(22)25)31-20(2)30-29(33(44)46-31)32(39-12-9-21-6-4-11-38-17-21)41-34(40-30)45-19-35-10-5-13-42(35)18-23(36)16-35/h1,4,6-8,11,14-15,17,23,43H,5,9-10,12-13,16,18-19H2,2H3,(H,39,40,41)/t23-,35+/m1/s1
• InChIKey: XEPKSTHOBNVZIQ-LUWBXXKHSA-N
• XLogP: 5.54
• TPSA: 113.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.66
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	2
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 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one?

The IUPAC name of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one (CID 171106425) is 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one?

The canonical SMILES for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(NCCc5cccnc5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3C)c12.

What is the InChIKey of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one?

The InChIKey is XEPKSTHOBNVZIQ-LUWBXXKHSA-N. The full InChI is InChI=1S/C35H31F2N5O4/c1-3-25-27(37)8-7-22-14-24(43)15-26(28(22)25)31-20(2)30-29(33(44)46-31)32(39-12-9-21-6-4-11-38-17-21)41-34(40-30)45-19-35-10-5-13-42(35)18-23(36)16-35/h1,4,6-8,11,14-15,17,23,43H,5,9-10,12-13,16,18-19H2,2H3,(H,39,40,41)/t23-,35+/m1/s1.

What are the key properties of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one?

7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one has a molecular weight of 623.66 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(2-pyridin-3-ylethylamino)pyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171106425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).