1-[3-[[6-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;1-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

C64H58ClF9N18O4 — CID 157092599

About 1-[3-[[6-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;1-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[3-[[6-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;1-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 157092599) has the molecular formula C64H58ClF9N18O4 and a molecular weight of 1349.72 g/mol. Its IUPAC name is 1-[3-[[6-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;1-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-[[6-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;1-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 157092599
• Molecular Formula: C64H58ClF9N18O4
• Molecular Weight: 1349.72 g/mol
• Exact Mass: 1348.44
• IUPAC Name: 1-[3-[[6-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;1-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: CC(=O)N1CCc2ccc(Nc3ncc4c(Nc5cc(NC(=O)Nc6cccc(C(F)(F)F)c6)ccc5C)nn(C)c4n3)cc2C1.Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(Cl)ncc12.Nc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
• InChI: InChI=1S/C32H30F3N9O2.C21H17ClF3N7O.C11H11F3N2O/c1-18-7-9-25(39-31(46)38-23-6-4-5-22(14-23)32(33,34)35)15-27(18)40-28-26-16-36-30(41-29(26)43(3)42-28)37-24-10-8-20-11-12-44(19(2)45)17-21(20)13-24;1-11-6-7-14(28-20(33)27-13-5-3-4-12(8-13)21(23,24)25)9-16(11)29-17-15-10-26-19(22)30-18(15)32(2)31-17;12-11(13,14)10(17)16-4-3-7-1-2-9(15)5-8(7)6-16/h4-10,13-16H,11-12,17H2,1-3H3,(H,40,42)(H,36,37,41)(H2,38,39,46);3-10H,1-2H3,(H,29,31)(H2,27,28,33);1-2,5H,3-4,6,15H2
• InChIKey: AEVJWXUUQOZUDE-UHFFFAOYSA-N
• XLogP: 14.17
• TPSA: 272.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1349.72
LogP ≤ 5	14.17
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[6-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;1-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[3-[[6-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;1-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 157092599) is 1-[3-[[6-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;1-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[3-[[6-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;1-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[3-[[6-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;1-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is CC(=O)N1CCc2ccc(Nc3ncc4c(Nc5cc(NC(=O)Nc6cccc(C(F)(F)F)c6)ccc5C)nn(C)c4n3)cc2C1.Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(Cl)ncc12.Nc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2.

What is the InChIKey of 1-[3-[[6-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;1-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is AEVJWXUUQOZUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N9O2.C21H17ClF3N7O.C11H11F3N2O/c1-18-7-9-25(39-31(46)38-23-6-4-5-22(14-23)32(33,34)35)15-27(18)40-28-26-16-36-30(41-29(26)43(3)42-28)37-24-10-8-20-11-12-44(19(2)45)17-21(20)13-24;1-11-6-7-14(28-20(33)27-13-5-3-4-12(8-13)21(23,24)25)9-16(11)29-17-15-10-26-19(22)30-18(15)32(2)31-17;12-11(13,14)10(17)16-4-3-7-1-2-9(15)5-8(7)6-16/h4-10,13-16H,11-12,17H2,1-3H3,(H,40,42)(H,36,37,41)(H2,38,39,46);3-10H,1-2H3,(H,29,31)(H2,27,28,33);1-2,5H,3-4,6,15H2.

What are the key properties of 1-[3-[[6-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;1-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea?

1-[3-[[6-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;1-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 1349.72 g/mol, XLogP of 14.17, 10 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[6-[(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea;1-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone;1-[3-[(6-chloro-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 157092599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).