4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

C37H40F2N6O3 — CID 169101002

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (PubChem CID 169101002) has the molecular formula C37H40F2N6O3 and a molecular weight of 654.76 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• PubChem CID: 169101002
• Molecular Formula: C37H40F2N6O3
• Molecular Weight: 654.76 g/mol
• Exact Mass: 654.31
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC=C[C@@H]6C6(O)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C37H40F2N6O3/c1-2-25-28(38)8-5-21-14-24(46)15-26(30(21)25)32-31(39)33-27(16-40-32)34(45-17-22-6-7-23(18-45)41-22)43-35(42-33)48-20-36(9-10-36)19-44-13-3-4-29(44)37(47)11-12-37/h3-5,8,14-16,22-23,29,41,46-47H,2,6-7,9-13,17-20H2,1H3/t22?,23?,29-/m1/s1
• InChIKey: TYXIACPXQSUUPF-RZRYPWFSSA-N
• XLogP: 5.26
• TPSA: 106.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.76
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol (CID 169101002) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CC=C[C@@H]6C6(O)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

The InChIKey is TYXIACPXQSUUPF-RZRYPWFSSA-N. The full InChI is InChI=1S/C37H40F2N6O3/c1-2-25-28(38)8-5-21-14-24(46)15-26(30(21)25)32-31(39)33-27(16-40-32)34(45-17-22-6-7-23(18-45)41-22)43-35(42-33)48-20-36(9-10-36)19-44-13-3-4-29(44)37(47)11-12-37/h3-5,8,14-16,22-23,29,41,46-47H,2,6-7,9-13,17-20H2,1H3/t22?,23?,29-/m1/s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol has a molecular weight of 654.76 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 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-[[1-[[(2R)-2-(1-hydroxycyclopropyl)-2,5-dihydropyrrol-1-yl]methyl]cyclopropyl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 169101002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).