2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

C22H20F3N7O — CID 138523168

IUPAC2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H20F3N7O/c1-2-31-20(33)16-12-27-21(28-15-7-6-13-8-9-26-11-14(13)10-15)30-19(16)32(31)18-5-3-4-17(29-18)22(23,24)25/h3-7,10,12,26H,2,8-9,11H2,1H3,(H,27,28,30)
InChIKeyXVDHEQBANGIHGR-UHFFFAOYSA-N
MW455.44 g/mol
LogP3.41
Rot. Bonds4

About 2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one

2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138523168) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138523168
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C(F)(F)F)n1
InChIInChI=1S/C22H20F3N7O/c1-2-31-20(33)16-12-27-21(28-15-7-6-13-8-9-26-11-14(13)10-15)30-19(16)32(31)18-5-3-4-17(29-18)22(23,24)25/h3-7,10,12,26H,2,8-9,11H2,1H3,(H,27,28,30)
InChIKeyXVDHEQBANGIHGR-UHFFFAOYSA-N
XLogP3.41
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536214
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536565
1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-2-(3,3,3-trifluoropropyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 138535896
1-(2-tert-butyl-1,3-thiazol-4-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536973
1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537069
3-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 138537068
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537177
1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537329
2-ethyl-1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-6-(5,6,7,8-tetrahydro-1,6-naphthyridin-3-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138523103
1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537086
N-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-N-methylacetamide
CID 138536223
1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537665

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one (CID 138523168) is 2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is XVDHEQBANGIHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O/c1-2-31-20(33)16-12-27-21(28-15-7-6-13-8-9-26-11-14(13)10-15)30-19(16)32(31)18-5-3-4-17(29-18)22(23,24)25/h3-7,10,12,26H,2,8-9,11H2,1H3,(H,27,28,30).
What are the key properties of 2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one?
2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 455.44 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138523168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).