4-amino-N-cyclopropyl-N-[[3-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]methyl]-1,7-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide

C27H27FN6O2 — CID 170694783

About 4-amino-N-cyclopropyl-N-[[3-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]methyl]-1,7-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-N-cyclopropyl-N-[[3-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]methyl]-1,7-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 170694783) has the molecular formula C27H27FN6O2 and a molecular weight of 486.55 g/mol. Its IUPAC name is 4-amino-N-cyclopropyl-N-[[3-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]methyl]-1,7-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-cyclopropyl-N-[[3-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]methyl]-1,7-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
• PubChem CID: 170694783
• Molecular Formula: C27H27FN6O2
• Molecular Weight: 486.55 g/mol
• Exact Mass: 486.22
• IUPAC Name: 4-amino-N-cyclopropyl-N-[[3-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]methyl]-1,7-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide
• SMILES: Cc1cc2nc(N)c3cnn(C)c3c2cc1C(=O)N(Cc1ncc(C#CC(C)(C)O)cc1F)C1CC1
• InChI: InChI=1S/C27H27FN6O2/c1-15-9-22-19(24-20(25(29)32-22)13-31-33(24)4)11-18(15)26(35)34(17-5-6-17)14-23-21(28)10-16(12-30-23)7-8-27(2,3)36/h9-13,17,36H,5-6,14H2,1-4H3,(H2,29,32)
• InChIKey: JEMFBQLGZWTIAY-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.55
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-cyclopropyl-N-[[3-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]methyl]-1,7-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?

The IUPAC name of 4-amino-N-cyclopropyl-N-[[3-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]methyl]-1,7-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide (CID 170694783) is 4-amino-N-cyclopropyl-N-[[3-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]methyl]-1,7-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide.

What is the SMILES notation for 4-amino-N-cyclopropyl-N-[[3-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]methyl]-1,7-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?

The canonical SMILES for 4-amino-N-cyclopropyl-N-[[3-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]methyl]-1,7-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is Cc1cc2nc(N)c3cnn(C)c3c2cc1C(=O)N(Cc1ncc(C#CC(C)(C)O)cc1F)C1CC1.

What is the InChIKey of 4-amino-N-cyclopropyl-N-[[3-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]methyl]-1,7-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?

The InChIKey is JEMFBQLGZWTIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2/c1-15-9-22-19(24-20(25(29)32-22)13-31-33(24)4)11-18(15)26(35)34(17-5-6-17)14-23-21(28)10-16(12-30-23)7-8-27(2,3)36/h9-13,17,36H,5-6,14H2,1-4H3,(H2,29,32).

What are the key properties of 4-amino-N-cyclopropyl-N-[[3-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]methyl]-1,7-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide?

4-amino-N-cyclopropyl-N-[[3-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]methyl]-1,7-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 486.55 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-cyclopropyl-N-[[3-fluoro-5-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]methyl]-1,7-dimethylpyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 170694783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).