[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate

C39H41F3N6O3 — CID 171064244

About [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate

[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate (PubChem CID 171064244) has the molecular formula C39H41F3N6O3 and a molecular weight of 698.79 g/mol. Its IUPAC name is [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate
• PubChem CID: 171064244
• Molecular Formula: C39H41F3N6O3
• Molecular Weight: 698.79 g/mol
• Exact Mass: 698.32
• IUPAC Name: [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate
• SMILES: C#Cc1c(F)ccc2cc(OC(=O)CC(C)(C)C)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C39H41F3N6O3/c1-5-27-30(41)10-7-22-13-26(51-31(49)16-38(2,3)4)14-28(32(22)27)34-33(42)35-29(17-43-34)36(47-19-24-8-9-25(20-47)44-24)46-37(45-35)50-21-39-11-6-12-48(39)18-23(40)15-39/h1,7,10,13-14,17,23-25,44H,6,8-9,11-12,15-16,18-21H2,2-4H3/t23?,24?,25?,39-/m0/s1
• InChIKey: QFDZFUSUNKYUKN-DGMPCAGISA-N
• XLogP: 6.34
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.79
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate?

The IUPAC name of [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate (CID 171064244) is [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate.

What is the SMILES notation for [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate?

The canonical SMILES for [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate is C#Cc1c(F)ccc2cc(OC(=O)CC(C)(C)C)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate?

The InChIKey is QFDZFUSUNKYUKN-DGMPCAGISA-N. The full InChI is InChI=1S/C39H41F3N6O3/c1-5-27-30(41)10-7-22-13-26(51-31(49)16-38(2,3)4)14-28(32(22)27)34-33(42)35-29(17-43-34)36(47-19-24-8-9-25(20-47)44-24)46-37(45-35)50-21-39-11-6-12-48(39)18-23(40)15-39/h1,7,10,13-14,17,23-25,44H,6,8-9,11-12,15-16,18-21H2,2-4H3/t23?,24?,25?,39-/m0/s1.

What are the key properties of [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate?

[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate has a molecular weight of 698.79 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(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-yl] 3,3-dimethylbutanoate is sourced from PubChem (CID 171064244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).