5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C38H34F3N5O3 — CID 172508162

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 172508162) has the molecular formula C38H34F3N5O3 and a molecular weight of 665.72 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 172508162
• Molecular Formula: C38H34F3N5O3
• Molecular Weight: 665.72 g/mol
• Exact Mass: 665.26
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N(C)C5CC5OCc5ccccc5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C38H34F3N5O3/c1-3-26-29(40)11-10-23-14-25(47)15-27(32(23)26)34-33(41)35-28(18-42-34)36(45(2)30-16-31(30)48-20-22-8-5-4-6-9-22)44-37(43-35)49-21-38-12-7-13-46(38)19-24(39)17-38/h1,4-6,8-11,14-15,18,24,30-31,47H,7,12-13,16-17,19-21H2,2H3/t24-,30?,31?,38+/m1/s1
• InChIKey: GHRNXKHZFPYRGF-BHPKSYRQSA-N
• XLogP: 6.56
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.72
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
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 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 172508162) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N(C)C5CC5OCc5ccccc5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is GHRNXKHZFPYRGF-BHPKSYRQSA-N. The full InChI is InChI=1S/C38H34F3N5O3/c1-3-26-29(40)11-10-23-14-25(47)15-27(32(23)26)34-33(41)35-28(18-42-34)36(45(2)30-16-31(30)48-20-22-8-5-4-6-9-22)44-37(43-35)49-21-38-12-7-13-46(38)19-24(39)17-38/h1,4-6,8-11,14-15,18,24,30-31,47H,7,12-13,16-17,19-21H2,2H3/t24-,30?,31?,38+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 665.72 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[methyl-(2-phenylmethoxycyclopropyl)amino]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 172508162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).