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

C38H36F3N5O3 — CID 175680482

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

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 175680482) has the molecular formula C38H36F3N5O3 and a molecular weight of 667.73 g/mol. Its IUPAC name is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-methoxyprop-1-ynyl)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)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 175680482
• Molecular Formula: C38H36F3N5O3
• Molecular Weight: 667.73 g/mol
• Exact Mass: 667.28
• IUPAC Name: 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(C#CCOC)c4c(N5CC6CCC(C6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C38H36F3N5O3/c1-3-27-29(40)10-9-24-15-26(47)16-28(31(24)27)34-33(41)35-32(30(42-34)6-4-13-48-2)36(45-18-22-7-8-23(14-22)19-45)44-37(43-35)49-21-38-11-5-12-46(38)20-25(39)17-38/h1,9-10,15-16,22-23,25,47H,5,7-8,11-14,17-21H2,2H3/t22?,23?,25-,38+/m1/s1
• InChIKey: KHAWHZHWDOTARI-SKBVOXJDSA-N
• XLogP: 6.00
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.73
LogP ≤ 5	6.00
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 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-methoxyprop-1-ynyl)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)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 175680482) is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-methoxyprop-1-ynyl)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)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-methoxyprop-1-ynyl)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)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(C#CCOC)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)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is KHAWHZHWDOTARI-SKBVOXJDSA-N. The full InChI is InChI=1S/C38H36F3N5O3/c1-3-27-29(40)10-9-24-15-26(47)16-28(31(24)27)34-33(41)35-32(30(42-34)6-4-13-48-2)36(45-18-22-7-8-23(14-22)19-45)44-37(43-35)49-21-38-11-5-12-46(38)20-25(39)17-38/h1,9-10,15-16,22-23,25,47H,5,7-8,11-14,17-21H2,2H3/t22?,23?,25-,38+/m1/s1.

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

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 667.73 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 175680482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).