N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C63H60F6N16O2 — CID 157166632

IUPACN-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(Nc3ccc4c(c3)C(C)N(C)CC4)ncc12.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(Nc3ccc4c(c3)C(C)NCC4)ncc12
InChIInChI=1S/C32H31F3N8O.C31H29F3N8O/c1-18-8-10-24(37-30(44)21-6-5-7-22(14-21)32(33,34)35)16-27(18)39-28-26-17-36-31(40-29(26)43(4)41-28)38-23-11-9-20-12-13-42(3)19(2)25(20)15-23;1-17-7-9-23(37-29(43)20-5-4-6-21(13-20)31(32,33)34)15-26(17)39-27-25-16-36-30(40-28(25)42(3)41-27)38-22-10-8-19-11-12-35-18(2)24(19)14-22/h5-11,14-17,19H,12-13H2,1-4H3,(H,37,44)(H,39,41)(H,36,38,40);4-10,13-16,18,35H,11-12H2,1-3H3,(H,37,43)(H,39,41)(H,36,38,40)
InChIKeyAMZIYHPTORRCEZ-UHFFFAOYSA-N
MW1187.27 g/mol
LogP13.62
Rot. Bonds12

About N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 157166632) has the molecular formula C63H60F6N16O2 and a molecular weight of 1187.27 g/mol. Its IUPAC name is N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID157166632
Molecular FormulaC63H60F6N16O2
Molecular Weight1187.27 g/mol
Exact Mass1186.50
IUPAC NameN-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(Nc3ccc4c(c3)C(C)N(C)CC4)ncc12.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(Nc3ccc4c(c3)C(C)NCC4)ncc12
InChIInChI=1S/C32H31F3N8O.C31H29F3N8O/c1-18-8-10-24(37-30(44)21-6-5-7-22(14-21)32(33,34)35)16-27(18)39-28-26-17-36-31(40-29(26)43(4)41-28)38-23-11-9-20-12-13-42(3)19(2)25(20)15-23;1-17-7-9-23(37-29(43)20-5-4-6-21(13-20)31(32,33)34)15-26(17)39-27-25-16-36-30(40-28(25)42(3)41-27)38-22-10-8-19-11-12-35-18(2)24(19)14-22/h5-11,14-17,19H,12-13H2,1-4H3,(H,37,44)(H,39,41)(H,36,38,40);4-10,13-16,18,35H,11-12H2,1-3H3,(H,37,43)(H,39,41)(H,36,38,40)
InChIKeyAMZIYHPTORRCEZ-UHFFFAOYSA-N
XLogP13.62
TPSA208.79 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001187.27
LogP ≤ 513.62
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

4-[3-[1-[5,7-difluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-2-fluoro-N-methylbenzamide
CID 137650862
2-fluoro-4-[3-[1-[7-fluoro-3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]triazolo[4,5-b]pyrazin-5-yl]-N-methylbenzamide
CID 137652748
4-methyl-N-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71455406
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-(1-methylpyrazolo[5,4-b]pyridin-5-yl)ethynyl]benzamide
CID 71562763
N-(4-fluoro-3-(3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46879461
N-(3-(3-(6-(4-methylpiperazin-1-yl)pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46880140
N-(3-(2-(2-(3-(pyrrolidin-1-yl)propylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883720
N-(3-(2-(2-(3-(2-oxopyrrolidin-1-yl)propylamino)pyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 46883721
3-[2-(4-amino-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-3-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 118737064
3-[2-[4-amino-1-(1-prop-2-enoylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 118737065
N-[4-methyl-3-(1-methyl-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-6-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90456270
US9873709, Example 2-460
CID 117951076

Frequently Asked Questions

What is the IUPAC name of N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 157166632) is N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(Nc3ccc4c(c3)C(C)N(C)CC4)ncc12.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(Nc3ccc4c(c3)C(C)NCC4)ncc12.
What is the InChIKey of N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is AMZIYHPTORRCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O.C31H29F3N8O/c1-18-8-10-24(37-30(44)21-6-5-7-22(14-21)32(33,34)35)16-27(18)39-28-26-17-36-31(40-29(26)43(4)41-28)38-23-11-9-20-12-13-42(3)19(2)25(20)15-23;1-17-7-9-23(37-29(43)20-5-4-6-21(13-20)31(32,33)34)15-26(17)39-27-25-16-36-30(40-28(25)42(3)41-27)38-22-10-8-19-11-12-35-18(2)24(19)14-22/h5-11,14-17,19H,12-13H2,1-4H3,(H,37,44)(H,39,41)(H,36,38,40);4-10,13-16,18,35H,11-12H2,1-3H3,(H,37,43)(H,39,41)(H,36,38,40).
What are the key properties of N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 1187.27 g/mol, XLogP of 13.62, 12 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 157166632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).