4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide

C36H43FN12O3S — CID 67294349

About 4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide

4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide (PubChem CID 67294349) has the molecular formula C36H43FN12O3S and a molecular weight of 742.89 g/mol. Its IUPAC name is 4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide.

Molecular Properties

• Compound Name: 4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide
• PubChem CID: 67294349
• Molecular Formula: C36H43FN12O3S
• Molecular Weight: 742.89 g/mol
• Exact Mass: 742.33
• IUPAC Name: 4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide
• SMILES: CCN/C(=N\CCCN(C)C)n1ncc(C(=O)N2[C@@H]3CC[C@H]2CC(c2nc4c(-c5ccc(-c6ccccc6F)nc5)cnn4c(N)c2S(C)(=O)=O)C3)n1
• InChI: InChI=1S/C36H43FN12O3S/c1-5-39-36(40-15-8-16-46(2)3)49-43-21-30(45-49)35(50)47-24-12-13-25(47)18-23(17-24)31-32(53(4,51)52)33(38)48-34(44-31)27(20-42-48)22-11-14-29(41-19-22)26-9-6-7-10-28(26)37/h6-7,9-11,14,19-21,23-25H,5,8,12-13,15-18,38H2,1-4H3,(H,39,40)/t23?,24-,25+
• InChIKey: LWOQDLXOJDLGSO-QILAJZQNSA-N
• XLogP: 3.49
• TPSA: 181.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.89
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide?

The IUPAC name of 4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide (CID 67294349) is 4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide.

What is the SMILES notation for 4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide?

The canonical SMILES for 4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide is CCN/C(=N\CCCN(C)C)n1ncc(C(=O)N2[C@@H]3CC[C@H]2CC(c2nc4c(-c5ccc(-c6ccccc6F)nc5)cnn4c(N)c2S(C)(=O)=O)C3)n1.

What is the InChIKey of 4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide?

The InChIKey is LWOQDLXOJDLGSO-QILAJZQNSA-N. The full InChI is InChI=1S/C36H43FN12O3S/c1-5-39-36(40-15-8-16-46(2)3)49-43-21-30(45-49)35(50)47-24-12-13-25(47)18-23(17-24)31-32(53(4,51)52)33(38)48-34(44-31)27(20-42-48)22-11-14-29(41-19-22)26-9-6-7-10-28(26)37/h6-7,9-11,14,19-21,23-25H,5,8,12-13,15-18,38H2,1-4H3,(H,39,40)/t23?,24-,25+.

What are the key properties of 4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide?

4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide has a molecular weight of 742.89 g/mol, XLogP of 3.49, 10 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5S)-3-[7-amino-3-[6-(2-fluorophenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carbonyl]-N'-[3-(dimethylamino)propyl]-N-ethyltriazole-2-carboximidamide is sourced from PubChem (CID 67294349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).