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

C28H30ClN7O — CID 163261439

IUPAC2-[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
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccc(Cl)c(C(C)(C)C#N)c1
InChIInChI=1S/C28H30ClN7O/c1-6-35-25(37)20-15-31-26(33-18-7-9-21-17(13-18)11-12-32-28(21,4)5)34-24(20)36(35)19-8-10-23(29)22(14-19)27(2,3)16-30/h7-10,13-15,32H,6,11-12H2,1-5H3,(H,31,33,34)
InChIKeyLMMIYTABHBYMPJ-UHFFFAOYSA-N
MW516.05 g/mol
LogP5.18
Rot. Bonds5

About 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

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 (PubChem CID 163261439) has the molecular formula C28H30ClN7O and a molecular weight of 516.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID163261439
Molecular FormulaC28H30ClN7O
Molecular Weight516.05 g/mol
Exact Mass515.22
IUPAC Name2-[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
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccc(Cl)c(C(C)(C)C#N)c1
InChIInChI=1S/C28H30ClN7O/c1-6-35-25(37)20-15-31-26(33-18-7-9-21-17(13-18)11-12-32-28(21,4)5)34-24(20)36(35)19-8-10-23(29)22(14-19)27(2,3)16-30/h7-10,13-15,32H,6,11-12H2,1-5H3,(H,31,33,34)
InChIKeyLMMIYTABHBYMPJ-UHFFFAOYSA-N
XLogP5.18
TPSA100.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.05
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 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
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
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
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
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-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-[4-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-2-yl]cyclopropane-1-carbonitrile
CID 163261521
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-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-(2-tert-butyl-4-pyridinyl)-6-[(8-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-ethylpyrazolo[3,4-d]pyrimidin-3-one
CID 138536169
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4(C)C)nc2n1-c1ccc(Cl)c(C(C)(C)C#N)c1.
What is the InChIKey of 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?
The InChIKey is LMMIYTABHBYMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN7O/c1-6-35-25(37)20-15-31-26(33-18-7-9-21-17(13-18)11-12-32-28(21,4)5)34-24(20)36(35)19-8-10-23(29)22(14-19)27(2,3)16-30/h7-10,13-15,32H,6,11-12H2,1-5H3,(H,31,33,34).
What are the key properties of 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?
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 has a molecular weight of 516.05 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163261439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).