4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile

C24H23N7O — CID 155195535

IUPAC4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C24H23N7O/c1-15(2)30-23(32)21-14-27-24(28-19-6-5-17-9-10-26-13-18(17)11-19)29-22(21)31(30)20-7-3-16(12-25)4-8-20/h3-8,11,14-15,26H,9-10,13H2,1-2H3,(H,27,28,29)
InChIKeyDZROYYBHAXLLHK-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.42
Rot. Bonds4

About 4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile

4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile (PubChem CID 155195535) has the molecular formula C24H23N7O and a molecular weight of 425.50 g/mol. Its IUPAC name is 4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile
PubChem CID155195535
Molecular FormulaC24H23N7O
Molecular Weight425.50 g/mol
Exact Mass425.20
IUPAC Name4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccc(C#N)cc1
InChIInChI=1S/C24H23N7O/c1-15(2)30-23(32)21-14-27-24(28-19-6-5-17-9-10-26-13-18(17)11-19)29-22(21)31(30)20-7-3-16(12-25)4-8-20/h3-8,11,14-15,26H,9-10,13H2,1-2H3,(H,27,28,29)
InChIKeyDZROYYBHAXLLHK-UHFFFAOYSA-N
XLogP3.42
TPSA100.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile with MolForge

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Related Compounds

1-(3-tert-butylphenyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138523100
2-propan-2-yl-1-(2-propan-2-yloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138535966
2-tert-butyl-6-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-4-carbonitrile
CID 155203081
1-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 155191128
[3-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]urea
CID 138537993
1-[2-(3,3-difluoro-1-hydroxycyclobutyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537183
N-methyl-N-[4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]acetamide
CID 138553832
1-[2-(diethylaminomethyl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537185
6-tert-butyl-4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-3-carbonitrile
CID 155203117
1-[2-(1-fluoro-2-methylpropan-2-yl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536036
1-(2-tert-butyl-1,3-oxazol-5-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536244
1-(1-cyclopropylpyrazol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138523043

Frequently Asked Questions

What is the IUPAC name of 4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile (CID 155195535) is 4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile?
The InChIKey is DZROYYBHAXLLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7O/c1-15(2)30-23(32)21-14-27-24(28-19-6-5-17-9-10-26-13-18(17)11-19)29-22(21)31(30)20-7-3-16(12-25)4-8-20/h3-8,11,14-15,26H,9-10,13H2,1-2H3,(H,27,28,29).
What are the key properties of 4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile?
4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile has a molecular weight of 425.50 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-oxo-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]benzonitrile is sourced from PubChem (CID 155195535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).