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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea

C62H58F6N18O3 — CID 161459061

IUPAC1-[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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(=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(Nc3ccc4c(c3)CNCC4)ncc12
InChIInChI=1S/C32H30F3N9O2.C30H28F3N9O/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;1-17-6-8-23(38-29(43)37-21-5-3-4-20(13-21)30(31,32)33)14-25(17)39-26-24-16-35-28(40-27(24)42(2)41-26)36-22-9-7-18-10-11-34-15-19(18)12-22/h4-10,13-16H,11-12,17H2,1-3H3,(H,40,42)(H,36,37,41)(H2,38,39,46);3-9,12-14,16,34H,10-11,15H2,1-2H3,(H,39,41)(H,35,36,40)(H2,37,38,43)
InChIKeyWBOCKTKQECXMHT-UHFFFAOYSA-N
MW1217.26 g/mol
LogP13.19
Rot. Bonds12

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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 161459061) has the molecular formula C62H58F6N18O3 and a molecular weight of 1217.26 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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID161459061
Molecular FormulaC62H58F6N18O3
Molecular Weight1217.26 g/mol
Exact Mass1216.48
IUPAC Name1-[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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCC(=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(Nc3ccc4c(c3)CNCC4)ncc12
InChIInChI=1S/C32H30F3N9O2.C30H28F3N9O/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;1-17-6-8-23(38-29(43)37-21-5-3-4-20(13-21)30(31,32)33)14-25(17)39-26-24-16-35-28(40-27(24)42(2)41-26)36-22-9-7-18-10-11-34-15-19(18)12-22/h4-10,13-16H,11-12,17H2,1-3H3,(H,40,42)(H,36,37,41)(H2,38,39,46);3-9,12-14,16,34H,10-11,15H2,1-2H3,(H,39,41)(H,35,36,40)(H2,37,38,43)
InChIKeyWBOCKTKQECXMHT-UHFFFAOYSA-N
XLogP13.19
TPSA249.92 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001217.26
LogP ≤ 513.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze 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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

1-[4-[8-[[6-(4-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methylamino]-6-(trifluoromethyl)quinoxalin-2-yl]piperazin-1-yl]ethanone
CID 71452979
1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-1-ylethanone
CID 118396104
1-[4-[2-(2-ethoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]-2-pyrazolo[3,4-b]pyridin-2-ylethanone
CID 118396129
1-{(R)-4-[2-(2-Cyclopropyl-pyrimidin-5-yl)-5-trifluoromethyl-1,2,3,4-tetrahydro-isoquinolin-8-yl]-2-methyl-piperazin-1-yl}-2-pyrazolo[3,4-b]pyridin-1-yl-ethanone
CID 118396232
US11084824, Example 6
CID 135376981
US11084824, Example 28
CID 135377080
US11084824, Example 57
CID 135377088
2,2,2-trifluoro-1-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]piperidin-1-yl]ethanone
CID 142467087
2,2,2-trifluoro-N-[4-[[5-(1-methylpyrazol-4-yl)-2-[[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]amino]pyrimidin-4-yl]amino]cyclohexyl]acetamide
CID 142748523
1-[7-[[2-(3,5-difluoroanilino)-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 142751198
1-[7-[[2-[3,5-bis(trifluoromethyl)anilino]-5-(1-piperidin-4-ylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 142751237
1-[7-[[2-(3,5-difluoroanilino)-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 142751243

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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 161459061) 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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-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(Nc3ccc4c(c3)CNCC4)ncc12.
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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is WBOCKTKQECXMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3N9O2.C30H28F3N9O/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;1-17-6-8-23(38-29(43)37-21-5-3-4-20(13-21)30(31,32)33)14-25(17)39-26-24-16-35-28(40-27(24)42(2)41-26)36-22-9-7-18-10-11-34-15-19(18)12-22/h4-10,13-16H,11-12,17H2,1-3H3,(H,40,42)(H,36,37,41)(H2,38,39,46);3-9,12-14,16,34H,10-11,15H2,1-2H3,(H,39,41)(H,35,36,40)(H2,37,38,43).
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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 1217.26 g/mol, XLogP of 13.19, 12 rotatable bonds, 9 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-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 161459061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).