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

C30H27F3N8O — CID 135377080

IUPACN-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)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)CNCC4)ncc12
InChIInChI=1S/C30H27F3N8O/c1-17-6-8-23(36-28(42)19-4-3-5-21(12-19)30(31,32)33)14-25(17)38-26-24-16-35-29(39-27(24)41(2)40-26)37-22-9-7-18-10-11-34-15-20(18)13-22/h3-9,12-14,16,34H,10-11,15H2,1-2H3,(H,36,42)(H,38,40)(H,35,37,39)
InChIKeyHWMKXUKIQVGAFI-UHFFFAOYSA-N
MW572.60 g/mol
LogP6.08
Rot. Bonds6

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

N-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 135377080) has the molecular formula C30H27F3N8O and a molecular weight of 572.60 g/mol. Its IUPAC name is N-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID135377080
Molecular FormulaC30H27F3N8O
Molecular Weight572.60 g/mol
Exact Mass572.23
IUPAC NameN-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)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)CNCC4)ncc12
InChIInChI=1S/C30H27F3N8O/c1-17-6-8-23(36-28(42)19-4-3-5-21(12-19)30(31,32)33)14-25(17)38-26-24-16-35-29(39-27(24)41(2)40-26)37-22-9-7-18-10-11-34-15-20(18)13-22/h3-9,12-14,16,34H,10-11,15H2,1-2H3,(H,36,42)(H,38,40)(H,35,37,39)
InChIKeyHWMKXUKIQVGAFI-UHFFFAOYSA-N
XLogP6.08
TPSA108.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.60
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 135377080) is N-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)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)CNCC4)ncc12.
What is the InChIKey of N-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HWMKXUKIQVGAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F3N8O/c1-17-6-8-23(36-28(42)19-4-3-5-21(12-19)30(31,32)33)14-25(17)38-26-24-16-35-29(39-27(24)41(2)40-26)37-22-9-7-18-10-11-34-15-20(18)13-22/h3-9,12-14,16,34H,10-11,15H2,1-2H3,(H,36,42)(H,38,40)(H,35,37,39).
What are the key properties of N-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?
N-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 572.60 g/mol, XLogP of 6.08, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[[1-methyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135377080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).