2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide

C47H52FN9O3 — CID 163388720

About 2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide

2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (PubChem CID 163388720) has the molecular formula C47H52FN9O3 and a molecular weight of 809.99 g/mol. Its IUPAC name is 2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
• PubChem CID: 163388720
• Molecular Formula: C47H52FN9O3
• Molecular Weight: 809.99 g/mol
• Exact Mass: 809.42
• IUPAC Name: 2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
• SMILES: C=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(NCC4=CCN(C(=O)CC(C)(C)c5c(C)cc(C)cc5OC)CC4)nc4c(C(C)C)cnn34)nccc2c1
• InChI: InChI=1S/C47H52FN9O3/c1-28(2)38-27-52-57-43(38)54-45(50-25-32-16-19-56(20-17-32)40(58)24-47(6,7)41-30(4)21-29(3)22-39(41)60-8)55-46(57)51-26-34-11-9-10-12-36(34)42-37-14-13-35(53-44(59)31(5)48)23-33(37)15-18-49-42/h9-16,18,21-23,27-28H,5,17,19-20,24-26H2,1-4,6-8H3,(H,53,59)(H2,50,51,54,55)
• InChIKey: CLZHSVJRZJEIFX-UHFFFAOYSA-N
• XLogP: 9.06
• TPSA: 138.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.99
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

The IUPAC name of 2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide (CID 163388720) is 2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide.

What is the SMILES notation for 2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

The canonical SMILES for 2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is C=C(F)C(=O)Nc1ccc2c(-c3ccccc3CNc3nc(NCC4=CCN(C(=O)CC(C)(C)c5c(C)cc(C)cc5OC)CC4)nc4c(C(C)C)cnn34)nccc2c1.

What is the InChIKey of 2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

The InChIKey is CLZHSVJRZJEIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52FN9O3/c1-28(2)38-27-52-57-43(38)54-45(50-25-32-16-19-56(20-17-32)40(58)24-47(6,7)41-30(4)21-29(3)22-39(41)60-8)55-46(57)51-26-34-11-9-10-12-36(34)42-37-14-13-35(53-44(59)31(5)48)23-33(37)15-18-49-42/h9-16,18,21-23,27-28H,5,17,19-20,24-26H2,1-4,6-8H3,(H,53,59)(H2,50,51,54,55).

What are the key properties of 2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide?

2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide has a molecular weight of 809.99 g/mol, XLogP of 9.06, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[1-[2-[[[2-[[1-[3-(2-methoxy-4,6-dimethylphenyl)-3-methylbutanoyl]-3,6-dihydro-2H-pyridin-4-yl]methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide is sourced from PubChem (CID 163388720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).