4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[[2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide

C26H28F4N6O3 — CID 163291251

About 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[[2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide

4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[[2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide (PubChem CID 163291251) has the molecular formula C26H28F4N6O3 and a molecular weight of 548.54 g/mol. Its IUPAC name is 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[[2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[[2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide
• PubChem CID: 163291251
• Molecular Formula: C26H28F4N6O3
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.22
• IUPAC Name: 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[[2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide
• SMILES: COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n1)CN(CC(C)(C)O)CC2
• InChI: InChI=1S/C26H28F4N6O3/c1-25(2,38)13-36-8-7-14-10-20(39-3)19(9-15(14)12-36)33-24-32-11-16(22(31)37)23(35-24)34-21-17(26(28,29)30)5-4-6-18(21)27/h4-6,9-11,38H,7-8,12-13H2,1-3H3,(H2,31,37)(H2,32,33,34,35)
• InChIKey: GJROAHTYQDFMOJ-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 125.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[[2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide?

The IUPAC name of 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[[2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide (CID 163291251) is 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[[2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[[2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide?

The canonical SMILES for 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[[2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n1)CN(CC(C)(C)O)CC2.

What is the InChIKey of 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[[2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide?

The InChIKey is GJROAHTYQDFMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F4N6O3/c1-25(2,38)13-36-8-7-14-10-20(39-3)19(9-15(14)12-36)33-24-32-11-16(22(31)37)23(35-24)34-21-17(26(28,29)30)5-4-6-18(21)27/h4-6,9-11,38H,7-8,12-13H2,1-3H3,(H2,31,37)(H2,32,33,34,35).

What are the key properties of 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[[2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide?

4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[[2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 548.54 g/mol, XLogP of 4.36, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-fluoro-6-(trifluoromethyl)anilino]-2-[[2-(2-hydroxy-2-methylpropyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 163291251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).