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

C36H30ClFN6O4 — CID 171106215

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

7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one (PubChem CID 171106215) has the molecular formula C36H30ClFN6O4 and a molecular weight of 665.13 g/mol. Its IUPAC name is 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171106215
• Molecular Formula: C36H30ClFN6O4
• Molecular Weight: 665.13 g/mol
• Exact Mass: 664.20
• IUPAC Name: 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(Cl)ccc2cc(O)cc(-c3oc(=O)c4c(NCc5c[nH]c6ncccc56)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3C)c12
• InChI: InChI=1S/C36H30ClFN6O4/c1-3-24-27(37)8-7-20-12-23(45)13-26(28(20)24)31-19(2)30-29(34(46)48-31)33(41-16-21-15-40-32-25(21)6-4-10-39-32)43-35(42-30)47-18-36-9-5-11-44(36)17-22(38)14-36/h1,4,6-8,10,12-13,15,22,45H,5,9,11,14,16-18H2,2H3,(H,39,40)(H,41,42,43)/t22-,36+/m1/s1
• InChIKey: XMAXGIGRLZUBRE-CFCWSMIUSA-N
• XLogP: 6.50
• TPSA: 129.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.13
LogP ≤ 5	6.50
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 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one?

The IUPAC name of 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one (CID 171106215) is 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one.

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

The canonical SMILES for 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one is C#Cc1c(Cl)ccc2cc(O)cc(-c3oc(=O)c4c(NCc5c[nH]c6ncccc56)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3C)c12.

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

The InChIKey is XMAXGIGRLZUBRE-CFCWSMIUSA-N. The full InChI is InChI=1S/C36H30ClFN6O4/c1-3-24-27(37)8-7-20-12-23(45)13-26(28(20)24)31-19(2)30-29(34(46)48-31)33(41-16-21-15-40-32-25(21)6-4-10-39-32)43-35(42-30)47-18-36-9-5-11-44(36)17-22(38)14-36/h1,4,6-8,10,12-13,15,22,45H,5,9,11,14,16-18H2,2H3,(H,39,40)(H,41,42,43)/t22-,36+/m1/s1.

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

7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one has a molecular weight of 665.13 g/mol, XLogP of 6.50, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(7-chloro-8-ethynyl-3-hydroxynaphthalen-1-yl)-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171106215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).