4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3S,8R)-2-ethyl-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C36H38F2N6O2 — CID 167301438

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3S,8R)-2-ethyl-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3S,8R)-2-ethyl-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 167301438) has the molecular formula C36H38F2N6O2 and a molecular weight of 624.74 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3S,8R)-2-ethyl-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3S,8R)-2-ethyl-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 167301438
• Molecular Formula: C36H38F2N6O2
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.30
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3S,8R)-2-ethyl-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@]56CCCN5[C@@H](C)[C@@H](CC)C6)nc4c3F)c12
• InChI: InChI=1S/C36H38F2N6O2/c1-4-21-15-36(11-6-12-44(36)20(21)3)19-46-35-41-33-28(34(42-35)43-17-23-8-9-24(18-43)40-23)16-39-32(31(33)38)27-14-25(45)13-22-7-10-29(37)26(5-2)30(22)27/h2,7,10,13-14,16,20-21,23-24,40,45H,4,6,8-9,11-12,15,17-19H2,1,3H3/t20-,21-,23?,24?,36+/m0/s1
• InChIKey: OUVARCRRDYOXDN-BRBUTBMFSA-N
• XLogP: 5.78
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3S,8R)-2-ethyl-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3S,8R)-2-ethyl-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 167301438) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3S,8R)-2-ethyl-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3S,8R)-2-ethyl-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3S,8R)-2-ethyl-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@]56CCCN5[C@@H](C)[C@@H](CC)C6)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3S,8R)-2-ethyl-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is OUVARCRRDYOXDN-BRBUTBMFSA-N. The full InChI is InChI=1S/C36H38F2N6O2/c1-4-21-15-36(11-6-12-44(36)20(21)3)19-46-35-41-33-28(34(42-35)43-17-23-8-9-24(18-43)40-23)16-39-32(31(33)38)27-14-25(45)13-22-7-10-29(37)26(5-2)30(22)27/h2,7,10,13-14,16,20-21,23-24,40,45H,4,6,8-9,11-12,15,17-19H2,1,3H3/t20-,21-,23?,24?,36+/m0/s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3S,8R)-2-ethyl-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3S,8R)-2-ethyl-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 624.74 g/mol, XLogP of 5.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(2S,3S,8R)-2-ethyl-3-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 167301438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).