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

C27H30N8O — CID 155203081

IUPAC2-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
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cc(C#N)cc(C(C)(C)C)n1
InChIInChI=1S/C27H30N8O/c1-16(2)34-25(36)21-15-30-26(31-20-7-6-19-14-29-9-8-18(19)12-20)33-24(21)35(34)23-11-17(13-28)10-22(32-23)27(3,4)5/h6-7,10-12,15-16,29H,8-9,14H2,1-5H3,(H,30,31,33)
InChIKeySHXDMJPKUKRGJI-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.12
Rot. Bonds4

About 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

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 (PubChem CID 155203081) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID155203081
Molecular FormulaC27H30N8O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Name2-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
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cc(C#N)cc(C(C)(C)C)n1
InChIInChI=1S/C27H30N8O/c1-16(2)34-25(36)21-15-30-26(31-20-7-6-19-14-29-9-8-18(19)12-20)33-24(21)35(34)23-11-17(13-28)10-22(32-23)27(3,4)5/h6-7,10-12,15-16,29H,8-9,14H2,1-5H3,(H,30,31,33)
InChIKeySHXDMJPKUKRGJI-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

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Related Compounds

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-[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-(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-(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-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-[6-(1,1-difluoroethyl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537177
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
1-(6-cyclopropyl-2-pyridinyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;dihydrochloride
CID 138522866
1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537086
1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537820
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cc(C#N)cc(C(C)(C)C)n1.
What is the InChIKey of 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?
The InChIKey is SHXDMJPKUKRGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c1-16(2)34-25(36)21-15-30-26(31-20-7-6-19-14-29-9-8-18(19)12-20)33-24(21)35(34)23-11-17(13-28)10-22(32-23)27(3,4)5/h6-7,10-12,15-16,29H,8-9,14H2,1-5H3,(H,30,31,33).
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 155203081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).