2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate

C20H21F3N6O2 — CID 174213514

IUPAC2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate
SMILESCC(COC(=O)C(F)(F)F)n1ncc2cnc(Nc3ccc4c(c3)CN(C)CC4)nc21
InChIInChI=1S/C20H21F3N6O2/c1-12(11-31-18(30)20(21,22)23)29-17-15(9-25-29)8-24-19(27-17)26-16-4-3-13-5-6-28(2)10-14(13)7-16/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,24,26,27)
InChIKeyQZXBLUQLDMCZGD-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.22
Rot. Bonds5

About 2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate

2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate (PubChem CID 174213514) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is 2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate
PubChem CID174213514
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Name2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate
SMILESCC(COC(=O)C(F)(F)F)n1ncc2cnc(Nc3ccc4c(c3)CN(C)CC4)nc21
InChIInChI=1S/C20H21F3N6O2/c1-12(11-31-18(30)20(21,22)23)29-17-15(9-25-29)8-24-19(27-17)26-16-4-3-13-5-6-28(2)10-14(13)7-16/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,24,26,27)
InChIKeyQZXBLUQLDMCZGD-UHFFFAOYSA-N
XLogP3.22
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate with MolForge

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Related Compounds

1-[2-[[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]ethanone
CID 174213574
N-(1-cyclohexylpyrazolo[3,4-d]pyrimidin-6-yl)-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine;2,2,2-trifluoroacetic acid
CID 174213536
tert-butyl N-[2-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-8-phenylquinazolin-5-yl]carbamate
CID 169258268
N-[(2S)-1-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]methanesulfonamide
CID 165171902
1-[3-[[5-fluoro-2-[(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 121375499
3-[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]cyclopentane-1-carboxamide
CID 172762546
trans-(1R,2S)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 165171735
5-fluoro-4-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrimidine-2,4-diamine
CID 145095496
tert-butyl (2R)-2-[[6-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 165171973
2-ethyl-6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 142557305
3-(2,6-dichlorophenyl)-1-methyl-7-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimido[4,5-d]pyrimidine-2,4-dione
CID 58289952
4-[(1-tert-butylpyrazol-3-yl)amino]-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-N-propan-2-ylpyrimidine-5-carboxamide;molecular hydrogen;hydroiodide
CID 142557784

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate (CID 174213514) is 2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate is CC(COC(=O)C(F)(F)F)n1ncc2cnc(Nc3ccc4c(c3)CN(C)CC4)nc21.
What is the InChIKey of 2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate?
The InChIKey is QZXBLUQLDMCZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-12(11-31-18(30)20(21,22)23)29-17-15(9-25-29)8-24-19(27-17)26-16-4-3-13-5-6-28(2)10-14(13)7-16/h3-4,7-9,12H,5-6,10-11H2,1-2H3,(H,24,26,27).
What are the key properties of 2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate?
2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate has a molecular weight of 434.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-1-yl]propyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 174213514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).