6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one

C24H25FN6O — CID 155201156

IUPAC6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H25FN6O/c1-4-30-22(32)19-14-26-23(29-21(19)31(30)18-8-5-16(25)6-9-18)28-17-7-10-20-15(13-17)11-12-27-24(20,2)3/h5-10,13-14,27H,4,11-12H2,1-3H3,(H,26,28,29)
InChIKeyVTTOCWFCWIAOOT-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.87
Rot. Bonds4

About 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one

6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 155201156) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID155201156
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccc(F)cc1
InChIInChI=1S/C24H25FN6O/c1-4-30-22(32)19-14-26-23(29-21(19)31(30)18-8-5-16(25)6-9-18)28-17-7-10-20-15(13-17)11-12-27-24(20,2)3/h5-10,13-14,27H,4,11-12H2,1-3H3,(H,26,28,29)
InChIKeyVTTOCWFCWIAOOT-UHFFFAOYSA-N
XLogP3.87
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one with MolForge

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Related Compounds

1-(3-tert-butyl-4-fluorophenyl)-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethylpyrazolo[3,4-d]pyrimidin-3-one
CID 155203003
2-[2-chloro-5-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile
CID 163261439
2-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-2-methylpropanenitrile
CID 155204387
2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155204296
6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 164973574
6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-yl-1-(1H-pyrazol-5-yl)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride
CID 175886201
2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[2-[1-(fluoromethyl)cyclopropyl]-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 155202758
1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138522917
2-ethyl-1-(2-propan-2-yl-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 165086845
1-(1-cyclopropylpyrazol-3-yl)-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-one
CID 138523147
2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]pyrazolo[3,4-d]pyrimidin-3-one
CID 155202774
2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 155193376

Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one (CID 155201156) is 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccc(F)cc1.
What is the InChIKey of 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is VTTOCWFCWIAOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O/c1-4-30-22(32)19-14-26-23(29-21(19)31(30)18-8-5-16(25)6-9-18)28-17-7-10-20-15(13-17)11-12-27-24(20,2)3/h5-10,13-14,27H,4,11-12H2,1-3H3,(H,26,28,29).
What are the key properties of 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one?
6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 432.50 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-2-ethyl-1-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 155201156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).