4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[7-(difluoromethylidene)-5-azaspiro[2.4]heptan-5-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C38H36F4N6O3 — CID 171073240

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[7-(difluoromethylidene)-5-azaspiro[2.4]heptan-5-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[7-(difluoromethylidene)-5-azaspiro[2.4]heptan-5-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171073240) has the molecular formula C38H36F4N6O3 and a molecular weight of 700.74 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[7-(difluoromethylidene)-5-azaspiro[2.4]heptan-5-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-methoxypyrido[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-[[1-[[7-(difluoromethylidene)-5-azaspiro[2.4]heptan-5-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171073240
• Molecular Formula: C38H36F4N6O3
• Molecular Weight: 700.74 g/mol
• Exact Mass: 700.28
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[7-(difluoromethylidene)-5-azaspiro[2.4]heptan-5-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC(=C(F)F)C7(CC7)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C38H36F4N6O3/c1-3-24-27(39)7-4-20-12-23(49)13-25(28(20)24)31-30(40)32-29(35(44-31)50-2)34(48-14-21-5-6-22(15-48)43-21)46-36(45-32)51-19-37(8-9-37)17-47-16-26(33(41)42)38(18-47)10-11-38/h1,4,7,12-13,21-22,43,49H,5-6,8-11,14-19H2,2H3
• InChIKey: NVGFZRLBWVZLKQ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.74
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[[1-[[7-(difluoromethylidene)-5-azaspiro[2.4]heptan-5-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-methoxypyrido[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-[[1-[[7-(difluoromethylidene)-5-azaspiro[2.4]heptan-5-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171073240) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[7-(difluoromethylidene)-5-azaspiro[2.4]heptan-5-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-methoxypyrido[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-[[1-[[7-(difluoromethylidene)-5-azaspiro[2.4]heptan-5-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-methoxypyrido[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-[[1-[[7-(difluoromethylidene)-5-azaspiro[2.4]heptan-5-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OC)c4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC(=C(F)F)C7(CC7)C6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[7-(difluoromethylidene)-5-azaspiro[2.4]heptan-5-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is NVGFZRLBWVZLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F4N6O3/c1-3-24-27(39)7-4-20-12-23(49)13-25(28(20)24)31-30(40)32-29(35(44-31)50-2)34(48-14-21-5-6-22(15-48)43-21)46-36(45-32)51-19-37(8-9-37)17-47-16-26(33(41)42)38(18-47)10-11-38/h1,4,7,12-13,21-22,43,49H,5-6,8-11,14-19H2,2H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[7-(difluoromethylidene)-5-azaspiro[2.4]heptan-5-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[[7-(difluoromethylidene)-5-azaspiro[2.4]heptan-5-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 700.74 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 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)-2-[[1-[[7-(difluoromethylidene)-5-azaspiro[2.4]heptan-5-yl]methyl]cyclopropyl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171073240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).