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

C28H33N7O — CID 138536507

IUPAC1-(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
SMILESCC(C)(C)c1cccc(-n2c3nc(Nc4ccc5c(c4)CCNC5(C)C)ncc3c(=O)n2C2CC2)n1
InChIInChI=1S/C28H33N7O/c1-27(2,3)22-7-6-8-23(32-22)35-24-20(25(36)34(35)19-10-11-19)16-29-26(33-24)31-18-9-12-21-17(15-18)13-14-30-28(21,4)5/h6-9,12,15-16,19,30H,10-11,13-14H2,1-5H3,(H,29,31,33)
InChIKeyKWDAARJQFLBUEK-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.73
Rot. Bonds4

About 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

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 (PubChem CID 138536507) has the molecular formula C28H33N7O and a molecular weight of 483.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID138536507
Molecular FormulaC28H33N7O
Molecular Weight483.62 g/mol
Exact Mass483.27
IUPAC Name1-(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
SMILESCC(C)(C)c1cccc(-n2c3nc(Nc4ccc5c(c4)CCNC5(C)C)ncc3c(=O)n2C2CC2)n1
InChIInChI=1S/C28H33N7O/c1-27(2,3)22-7-6-8-23(32-22)35-24-20(25(36)34(35)19-10-11-19)16-29-26(33-24)31-18-9-12-21-17(15-18)13-14-30-28(21,4)5/h6-9,12,15-16,19,30H,10-11,13-14H2,1-5H3,(H,29,31,33)
InChIKeyKWDAARJQFLBUEK-UHFFFAOYSA-N
XLogP4.73
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
2-cyclopropyl-1-[6-(1,1-difluoroethyl)-2-pyridinyl]-6-(spiro[3,4-dihydro-2H-isoquinoline-1,1'-cyclopropane]-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138538338
1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-[(3-hydroxy-1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]pyrazolo[3,4-d]pyrimidin-3-one
CID 138553997
1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536304
2-cyclopropyl-1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537368
2-cyclopropyl-1-[6-(1,1-difluoro-2-hydroxypropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537235
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
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
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-[6-[methyl(propan-2-yl)amino]-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536828
1-(6-chloro-2-pyridinyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536062
N-[6-[6-[(1,1-dimethyl-3,4-dihydro-2H-isoquinolin-6-yl)amino]-3-oxo-2-propan-2-ylpyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-N-methylmethanesulfonamide;dihydrochloride
CID 138523062

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1cccc(-n2c3nc(Nc4ccc5c(c4)CCNC5(C)C)ncc3c(=O)n2C2CC2)n1.
What is the InChIKey of 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?
The InChIKey is KWDAARJQFLBUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O/c1-27(2,3)22-7-6-8-23(32-22)35-24-20(25(36)34(35)19-10-11-19)16-29-26(33-24)31-18-9-12-21-17(15-18)13-14-30-28(21,4)5/h6-9,12,15-16,19,30H,10-11,13-14H2,1-5H3,(H,29,31,33).
What are the key properties of 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?
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 has a molecular weight of 483.62 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138536507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).