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

C27H30N8O — CID 155203117

IUPAC6-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
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cc(C(C)(C)C)ncc1C#N
InChIInChI=1S/C27H30N8O/c1-16(2)34-25(36)21-15-31-26(32-20-7-6-18-13-29-9-8-17(18)10-20)33-24(21)35(34)22-11-23(27(3,4)5)30-14-19(22)12-28/h6-7,10-11,14-16,29H,8-9,13H2,1-5H3,(H,31,32,33)
InChIKeyHDFDRIVYKTUODH-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.12
Rot. Bonds4

About 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

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 (PubChem CID 155203117) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID155203117
Molecular FormulaC27H30N8O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Name6-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
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cc(C(C)(C)C)ncc1C#N
InChIInChI=1S/C27H30N8O/c1-16(2)34-25(36)21-15-31-26(32-20-7-6-18-13-29-9-8-17(18)10-20)33-24(21)35(34)22-11-23(27(3,4)5)30-14-19(22)12-28/h6-7,10-11,14-16,29H,8-9,13H2,1-5H3,(H,31,32,33)
InChIKeyHDFDRIVYKTUODH-UHFFFAOYSA-N
XLogP4.12
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-tert-butyl-1,3-thiazol-2-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155193350
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
1-(2-tert-butyl-4-pyridinyl)-2-propan-2-yl-6-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536970
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536477
1-(1-tert-butylimidazol-4-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537617
2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)-1-[2-(1,1,1-trifluoro-2-methylpropan-2-yl)-4-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 138538276
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-(1-propan-2-ylimidazol-4-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537910
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
1-[2-(3-fluoro-2-hydroxybutan-2-yl)-4-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 164971358
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cc(C(C)(C)C)ncc1C#N.
What is the InChIKey of 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?
The InChIKey is HDFDRIVYKTUODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c1-16(2)34-25(36)21-15-31-26(32-20-7-6-18-13-29-9-8-17(18)10-20)33-24(21)35(34)22-11-23(27(3,4)5)30-14-19(22)12-28/h6-7,10-11,14-16,29H,8-9,13H2,1-5H3,(H,31,32,33).
What are the key properties of 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?
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 has a molecular weight of 482.59 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155203117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).