1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

C25H24F3N7O — CID 135376981

IUPAC1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CCN(C(=O)C(F)(F)F)C4)ncc12
InChIInChI=1S/C25H24F3N7O/c1-14-5-4-6-15(2)20(14)31-21-19-12-29-24(32-22(19)34(3)33-21)30-18-8-7-17-13-35(10-9-16(17)11-18)23(36)25(26,27)28/h4-8,11-12H,9-10,13H2,1-3H3,(H,31,33)(H,29,30,32)
InChIKeyXUIRRIUETBVSCC-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.91
Rot. Bonds4

About 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone

1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 135376981) has the molecular formula C25H24F3N7O and a molecular weight of 495.51 g/mol. Its IUPAC name is 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID135376981
Molecular FormulaC25H24F3N7O
Molecular Weight495.51 g/mol
Exact Mass495.20
IUPAC Name1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CCN(C(=O)C(F)(F)F)C4)ncc12
InChIInChI=1S/C25H24F3N7O/c1-14-5-4-6-15(2)20(14)31-21-19-12-29-24(32-22(19)34(3)33-21)30-18-8-7-17-13-35(10-9-16(17)11-18)23(36)25(26,27)28/h4-8,11-12H,9-10,13H2,1-3H3,(H,31,33)(H,29,30,32)
InChIKeyXUIRRIUETBVSCC-UHFFFAOYSA-N
XLogP4.91
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 135376981) is 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is Cc1cccc(C)c1Nc1nn(C)c2nc(Nc3ccc4c(c3)CCN(C(=O)C(F)(F)F)C4)ncc12.
What is the InChIKey of 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is XUIRRIUETBVSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N7O/c1-14-5-4-6-15(2)20(14)31-21-19-12-29-24(32-22(19)34(3)33-21)30-18-8-7-17-13-35(10-9-16(17)11-18)23(36)25(26,27)28/h4-8,11-12H,9-10,13H2,1-3H3,(H,31,33)(H,29,30,32).
What are the key properties of 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 495.51 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[3-(2,6-dimethylanilino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 135376981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).