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

C32H31F3N8O — CID 135377061

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
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(Nc3ccc4c(c3)C(C)N(C)CC4)ncc12
InChIInChI=1S/C32H31F3N8O/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/h5-11,14-17,19H,12-13H2,1-4H3,(H,37,44)(H,39,41)(H,36,38,40)
InChIKeyJIXZLXVZUQGPCE-UHFFFAOYSA-N
MW600.65 g/mol
LogP6.98
Rot. Bonds6

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-[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 (PubChem CID 135377061) has the molecular formula C32H31F3N8O and a molecular weight of 600.65 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.

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
PubChem CID135377061
Molecular FormulaC32H31F3N8O
Molecular Weight600.65 g/mol
Exact Mass600.26
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
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(Nc3ccc4c(c3)C(C)N(C)CC4)ncc12
InChIInChI=1S/C32H31F3N8O/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/h5-11,14-17,19H,12-13H2,1-4H3,(H,37,44)(H,39,41)(H,36,38,40)
InChIKeyJIXZLXVZUQGPCE-UHFFFAOYSA-N
XLogP6.98
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.65
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 with MolForge

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Related Compounds

N-[3-[(6-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 25072391
N-[4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
CID 16747334
N-[4-methyl-3-[8-methyl-7-oxo-2-(2-pyrrolidin-1-ylethylamino)pteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 11563019
4-methyl-3-[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16746953
N-[3-[[1-[2-(diethylamino)ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 16746840
1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2-hydroxyethanone
CID 135376995
N-[4-methyl-3-[[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 59860386
N-[4-methyl-3-[8-methyl-2-[(4-methyl-1,2-oxazol-5-yl)amino]-7-oxopteridin-6-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 11649501
N-[4-methyl-3-[1-methyl-7-(3-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 143371931
N-[3-[[4-(3-ethylpyrazin-2-yl)pyrimidin-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 58774802
N-[4-methyl-3-[[5-[6-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]pyrimidin-4-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 24742193
1-[7-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-1,3,3-trimethyl-1,4-dihydroisoquinolin-2-yl]ethanone;3-N-(2,6-dimethylphenyl)-1-methyl-6-N-(1,3,3-trimethyl-2,4-dihydro-1H-isoquinolin-7-yl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
CID 159005865

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?
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 (CID 135377061) 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.
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?
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 is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nn(C)c2nc(Nc3ccc4c(c3)C(C)N(C)CC4)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?
The InChIKey is JIXZLXVZUQGPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8O/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/h5-11,14-17,19H,12-13H2,1-4H3,(H,37,44)(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-[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 has a molecular weight of 600.65 g/mol, XLogP of 6.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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 is sourced from PubChem (CID 135377061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).