1-fluoro-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;N-[2-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl]-1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-amine

C60H75FN12O6S — CID 166139400

About 1-fluoro-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;N-[2-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl]-1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-amine

1-fluoro-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;N-[2-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl]-1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-amine (PubChem CID 166139400) has the molecular formula C60H75FN12O6S and a molecular weight of 1111.40 g/mol. Its IUPAC name is 1-fluoro-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;N-[2-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl]-1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-amine.

Molecular Properties

• Compound Name: 1-fluoro-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;N-[2-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl]-1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-amine
• PubChem CID: 166139400
• Molecular Formula: C60H75FN12O6S
• Molecular Weight: 1111.40 g/mol
• Exact Mass: 1110.56
• IUPAC Name: 1-fluoro-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;N-[2-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl]-1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-amine
• SMILES: CC(C)(C)C(NC(=O)C1(F)CC1)C(=O)N1CCCC1C=O.CNCc1ccc(-c2scnc2C)cc1OCCOCCNc1ccc2c(-c3ccccc3CNc3nc(OC4CCCNC4)nc4c(C(C)C)cnn34)nccc2c1
• InChI: InChI=1S/C45H52N10O3S.C15H23FN2O3/c1-29(2)39-27-52-55-43(39)53-45(58-36-9-7-16-47-26-36)54-44(55)50-25-33-8-5-6-10-37(33)41-38-14-13-35(22-31(38)15-17-49-41)48-18-19-56-20-21-57-40-23-32(11-12-34(40)24-46-4)42-30(3)51-28-59-42;1-14(2,3)11(17-13(21)15(16)6-7-15)12(20)18-8-4-5-10(18)9-19/h5-6,8,10-15,17,22-23,27-29,36,46-48H,7,9,16,18-21,24-26H2,1-4H3,(H,50,53,54);9-11H,4-8H2,1-3H3,(H,17,21)
• InChIKey: GZQJZFZTQVBRMW-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 211.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1111.40
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;N-[2-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl]-1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-amine?

The IUPAC name of 1-fluoro-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;N-[2-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl]-1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-amine (CID 166139400) is 1-fluoro-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;N-[2-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl]-1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-amine.

What is the SMILES notation for 1-fluoro-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;N-[2-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl]-1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-amine?

The canonical SMILES for 1-fluoro-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;N-[2-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl]-1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-amine is CC(C)(C)C(NC(=O)C1(F)CC1)C(=O)N1CCCC1C=O.CNCc1ccc(-c2scnc2C)cc1OCCOCCNc1ccc2c(-c3ccccc3CNc3nc(OC4CCCNC4)nc4c(C(C)C)cnn34)nccc2c1.

What is the InChIKey of 1-fluoro-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;N-[2-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl]-1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-amine?

The InChIKey is GZQJZFZTQVBRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N10O3S.C15H23FN2O3/c1-29(2)39-27-52-55-43(39)53-45(58-36-9-7-16-47-26-36)54-44(55)50-25-33-8-5-6-10-37(33)41-38-14-13-35(22-31(38)15-17-49-41)48-18-19-56-20-21-57-40-23-32(11-12-34(40)24-46-4)42-30(3)51-28-59-42;1-14(2,3)11(17-13(21)15(16)6-7-15)12(20)18-8-4-5-10(18)9-19/h5-6,8,10-15,17,22-23,27-29,36,46-48H,7,9,16,18-21,24-26H2,1-4H3,(H,50,53,54);9-11H,4-8H2,1-3H3,(H,17,21).

What are the key properties of 1-fluoro-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;N-[2-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl]-1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-amine?

1-fluoro-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;N-[2-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl]-1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-amine has a molecular weight of 1111.40 g/mol, XLogP of 9.07, 22 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluoro-N-[1-(2-formylpyrrolidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]cyclopropane-1-carboxamide;N-[2-[2-[2-(methylaminomethyl)-5-(4-methyl-1,3-thiazol-5-yl)phenoxy]ethoxy]ethyl]-1-[2-[[(2-piperidin-3-yloxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl)amino]methyl]phenyl]isoquinolin-6-amine is sourced from PubChem (CID 166139400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).