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-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one

C37H35F2N5O4 — CID 171105713

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-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)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-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one (PubChem CID 171105713) has the molecular formula C37H35F2N5O4 and a molecular weight of 651.71 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-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)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-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171105713
• Molecular Formula: C37H35F2N5O4
• Molecular Weight: 651.71 g/mol
• Exact Mass: 651.27
• 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-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(NCc5c[nH]c6c5CCCC6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3C)c12
• InChI: InChI=1S/C37H35F2N5O4/c1-3-25-28(39)10-9-21-13-24(45)14-27(30(21)25)33-20(2)32-31(35(46)48-33)34(41-17-22-16-40-29-8-5-4-7-26(22)29)43-36(42-32)47-19-37-11-6-12-44(37)18-23(38)15-37/h1,9-10,13-14,16,23,40,45H,4-8,11-12,15,17-19H2,2H3,(H,41,42,43)/t23-,37+/m1/s1
• InChIKey: DPKASUQDQNTLOS-FPHJQGEJSA-N
• XLogP: 6.31
• TPSA: 116.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.71
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)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-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one (CID 171105713) 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-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)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-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)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-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(NCc5c[nH]c6c5CCCC6)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-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one?

The InChIKey is DPKASUQDQNTLOS-FPHJQGEJSA-N. The full InChI is InChI=1S/C37H35F2N5O4/c1-3-25-28(39)10-9-21-13-24(45)14-27(30(21)25)33-20(2)32-31(35(46)48-33)34(41-17-22-16-40-29-8-5-4-7-26(22)29)43-36(42-32)47-19-37-11-6-12-44(37)18-23(38)15-37/h1,9-10,13-14,16,23,40,45H,4-8,11-12,15,17-19H2,2H3,(H,41,42,43)/t23-,37+/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-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)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-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one has a molecular weight of 651.71 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-(4,5,6,7-tetrahydro-1H-indol-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171105713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).