4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol

C37H45FN6O2S — CID 168912221

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol (PubChem CID 168912221) has the molecular formula C37H45FN6O2S and a molecular weight of 656.87 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol
• PubChem CID: 168912221
• Molecular Formula: C37H45FN6O2S
• Molecular Weight: 656.87 g/mol
• Exact Mass: 656.33
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3cnc4c(N5CC6CCC(C5)N6)nc(OCC5(CN(C)C)CC5)nc4c3CC)c12.CC(C)S
• InChI: InChI=1S/C34H37FN6O2.C3H8S/c1-5-24-27(26-14-23(42)13-20-7-10-28(35)25(6-2)29(20)26)15-36-31-30(24)38-33(43-19-34(11-12-34)18-40(3)4)39-32(31)41-16-21-8-9-22(17-41)37-21;1-3(2)4/h2,7,10,13-15,21-22,37,42H,5,8-9,11-12,16-19H2,1,3-4H3;3-4H,1-2H3
• InChIKey: RYDUZUDLXZNNOE-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 86.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.87
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', '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)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol (CID 168912221) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol is C#Cc1c(F)ccc2cc(O)cc(-c3cnc4c(N5CC6CCC(C5)N6)nc(OCC5(CN(C)C)CC5)nc4c3CC)c12.CC(C)S.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol?

The InChIKey is RYDUZUDLXZNNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN6O2.C3H8S/c1-5-24-27(26-14-23(42)13-20-7-10-28(35)25(6-2)29(20)26)15-36-31-30(24)38-33(43-19-34(11-12-34)18-40(3)4)39-32(31)41-16-21-8-9-22(17-41)37-21;1-3(2)4/h2,7,10,13-15,21-22,37,42H,5,8-9,11-12,16-19H2,1,3-4H3;3-4H,1-2H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol has a molecular weight of 656.87 g/mol, XLogP of 6.22, 8 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)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol is sourced from PubChem (CID 168912221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).