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

C28H33FN6O — CID 155203003

IUPAC1-(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
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccc(F)c(C(C)(C)C)c1
InChIInChI=1S/C28H33FN6O/c1-7-34-25(36)20-16-30-26(32-18-8-10-21-17(14-18)12-13-31-28(21,5)6)33-24(20)35(34)19-9-11-23(29)22(15-19)27(2,3)4/h8-11,14-16,31H,7,12-13H2,1-6H3,(H,30,32,33)
InChIKeyVAMAHSZKVLBHIU-UHFFFAOYSA-N
MW488.61 g/mol
LogP5.16
Rot. Bonds4

About 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

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 (PubChem CID 155203003) has the molecular formula C28H33FN6O and a molecular weight of 488.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID155203003
Molecular FormulaC28H33FN6O
Molecular Weight488.61 g/mol
Exact Mass488.27
IUPAC Name1-(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
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccc(F)c(C(C)(C)C)c1
InChIInChI=1S/C28H33FN6O/c1-7-34-25(36)20-16-30-26(32-18-8-10-21-17(14-18)12-13-31-28(21,5)6)33-24(20)35(34)19-9-11-23(29)22(15-19)27(2,3)4/h8-11,14-16,31H,7,12-13H2,1-6H3,(H,30,32,33)
InChIKeyVAMAHSZKVLBHIU-UHFFFAOYSA-N
XLogP5.16
TPSA76.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
1-(3-tert-butyl-4-fluorophenyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155202967
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-[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
2-ethyl-1-[2-[2-(methylamino)propan-2-yl]-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536550
1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
CID 138536507
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-[4-fluoro-3-(2-hydroxypropan-2-yl)phenyl]-6-(spiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]-7-ylamino)-2-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-one
CID 155203050
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccc(F)c(C(C)(C)C)c1.
What is the InChIKey of 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?
The InChIKey is VAMAHSZKVLBHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O/c1-7-34-25(36)20-16-30-26(32-18-8-10-21-17(14-18)12-13-31-28(21,5)6)33-24(20)35(34)19-9-11-23(29)22(15-19)27(2,3)4/h8-11,14-16,31H,7,12-13H2,1-6H3,(H,30,32,33).
What are the key properties of 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?
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 has a molecular weight of 488.61 g/mol, XLogP of 5.16, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155203003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).