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

C28H30FN7O — CID 155202758

IUPAC2-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
SMILESCC1(C)NCCc2cc(Nc3ncc4c(=O)n(C5CC5)n(-c5ccnc(C6(CF)CC6)c5)c4n3)ccc21
InChIInChI=1S/C28H30FN7O/c1-27(2)22-6-3-18(13-17(22)7-12-32-27)33-26-31-15-21-24(34-26)35(36(25(21)37)19-4-5-19)20-8-11-30-23(14-20)28(16-29)9-10-28/h3,6,8,11,13-15,19,32H,4-5,7,9-10,12,16H2,1-2H3,(H,31,33,34)
InChIKeyHKYUDHWMCXMNNA-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.44
Rot. Bonds6

About 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

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 (PubChem CID 155202758) has the molecular formula C28H30FN7O and a molecular weight of 499.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID155202758
Molecular FormulaC28H30FN7O
Molecular Weight499.59 g/mol
Exact Mass499.25
IUPAC Name2-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
SMILESCC1(C)NCCc2cc(Nc3ncc4c(=O)n(C5CC5)n(-c5ccnc(C6(CF)CC6)c5)c4n3)ccc21
InChIInChI=1S/C28H30FN7O/c1-27(2)22-6-3-18(13-17(22)7-12-32-27)33-26-31-15-21-24(34-26)35(36(25(21)37)19-4-5-19)20-8-11-30-23(14-20)28(16-29)9-10-28/h3,6,8,11,13-15,19,32H,4-5,7,9-10,12,16H2,1-2H3,(H,31,33,34)
InChIKeyHKYUDHWMCXMNNA-UHFFFAOYSA-N
XLogP4.44
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-1-[4-[1-(fluoromethyl)cyclopropyl]-1,3-oxazol-2-yl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155203194
2-cyclopropyl-1-[2-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536702
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-[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-(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-1-[2-(2-oxoimidazolidin-1-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138553926
methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate
CID 138536440
2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536754
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)NCCc2cc(Nc3ncc4c(=O)n(C5CC5)n(-c5ccnc(C6(CF)CC6)c5)c4n3)ccc21.
What is the InChIKey of 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?
The InChIKey is HKYUDHWMCXMNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O/c1-27(2)22-6-3-18(13-17(22)7-12-32-27)33-26-31-15-21-24(34-26)35(36(25(21)37)19-4-5-19)20-8-11-30-23(14-20)28(16-29)9-10-28/h3,6,8,11,13-15,19,32H,4-5,7,9-10,12,16H2,1-2H3,(H,31,33,34).
What are the key properties of 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?
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 has a molecular weight of 499.59 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155202758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).