2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile

C27H27N7O — CID 164816713

IUPAC2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cccc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C2CC2)c1
InChIInChI=1S/C27H27N7O/c1-27(2,16-28)19-4-3-5-22(13-19)33-24-23(25(35)34(33)21-8-9-21)15-30-26(32-24)31-20-7-6-18-14-29-11-10-17(18)12-20/h3-7,12-13,15,21,29H,8-11,14H2,1-2H3,(H,30,31,32)
InChIKeyBOBYTDBAJNQBTP-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.11
Rot. Bonds5

About 2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile

2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile (PubChem CID 164816713) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile
PubChem CID164816713
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cccc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C2CC2)c1
InChIInChI=1S/C27H27N7O/c1-27(2,16-28)19-4-3-5-22(13-19)33-24-23(25(35)34(33)21-8-9-21)15-30-26(32-24)31-20-7-6-18-14-29-11-10-17(18)12-20/h3-7,12-13,15,21,29H,8-11,14H2,1-2H3,(H,30,31,32)
InChIKeyBOBYTDBAJNQBTP-UHFFFAOYSA-N
XLogP4.11
TPSA100.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-(3-tert-butyl-4-fluorophenyl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155202967
2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536754
1-(2-tert-butyl-1,3-thiazol-5-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537245
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
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-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
methyl 4-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]pyridine-2-carboxylate
CID 138536440
2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-oxazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536679
2-cyclopropyl-1-[5-(2-fluoropropan-2-yl)-1,2-thiazol-3-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138538066
2-cyclopropyl-1-[2-(3-hydroxyoxetan-3-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536702
2-cyclopropyl-1-(1-cyclopropylpyrazol-3-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537801
2-cyclopropyl-1-[2-(2-oxoimidazolidin-1-yl)-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138553926

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile (CID 164816713) is 2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1cccc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C2CC2)c1.
What is the InChIKey of 2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile?
The InChIKey is BOBYTDBAJNQBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c1-27(2,16-28)19-4-3-5-22(13-19)33-24-23(25(35)34(33)21-8-9-21)15-30-26(32-24)31-20-7-6-18-14-29-11-10-17(18)12-20/h3-7,12-13,15,21,29H,8-11,14H2,1-2H3,(H,30,31,32).
What are the key properties of 2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile?
2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile has a molecular weight of 465.56 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-cyclopropyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 164816713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).