4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C38H36F3N5O2 — CID 175680481

About 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 175680481) has the molecular formula C38H36F3N5O2 and a molecular weight of 651.73 g/mol. Its IUPAC name is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 175680481
• Molecular Formula: C38H36F3N5O2
• Molecular Weight: 651.73 g/mol
• Exact Mass: 651.28
• IUPAC Name: 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(C#CCC)c4c(N5CC6CCC(C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C38H36F3N5O2/c1-3-5-7-30-32-35(33(41)34(42-30)28-16-26(47)15-24-10-11-29(40)27(4-2)31(24)28)43-37(44-36(32)45-18-22-8-9-23(14-22)19-45)48-21-38-12-6-13-46(38)20-25(39)17-38/h2,10-11,15-16,22-23,25,47H,3,6,8-9,12-14,17-21H2,1H3/t22?,23?,25-,38+/m1/s1
• InChIKey: SNLJJSQXOHVBGH-SKBVOXJDSA-N
• XLogP: 6.76
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.73
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 175680481) is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(C#CCC)c4c(N5CC6CCC(C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is SNLJJSQXOHVBGH-SKBVOXJDSA-N. The full InChI is InChI=1S/C38H36F3N5O2/c1-3-5-7-30-32-35(33(41)34(42-30)28-16-26(47)15-24-10-11-29(40)27(4-2)31(24)28)43-37(44-36(32)45-18-22-8-9-23(14-22)19-45)48-21-38-12-6-13-46(38)20-25(39)17-38/h2,10-11,15-16,22-23,25,47H,3,6,8-9,12-14,17-21H2,1H3/t22?,23?,25-,38+/m1/s1.

What are the key properties of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 651.73 g/mol, XLogP of 6.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-5-but-1-ynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 175680481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).