1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C24H27N7O — CID 138537820

IUPAC1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccn(C2CC2)c1
InChIInChI=1S/C24H27N7O/c1-15(2)30-23(32)21-13-26-24(27-18-4-3-17-12-25-9-7-16(17)11-18)28-22(21)31(30)20-8-10-29(14-20)19-5-6-19/h3-4,8,10-11,13-15,19,25H,5-7,9,12H2,1-2H3,(H,26,27,28)
InChIKeyRMJSCYJROKOURQ-UHFFFAOYSA-N
MW429.53 g/mol
LogP3.69
Rot. Bonds5

About 1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537820) has the molecular formula C24H27N7O and a molecular weight of 429.53 g/mol. Its IUPAC name is 1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138537820
Molecular FormulaC24H27N7O
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Name1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccn(C2CC2)c1
InChIInChI=1S/C24H27N7O/c1-15(2)30-23(32)21-13-26-24(27-18-4-3-17-12-25-9-7-16(17)11-18)28-22(21)31(30)20-8-10-29(14-20)19-5-6-19/h3-4,8,10-11,13-15,19,25H,5-7,9,12H2,1-2H3,(H,26,27,28)
InChIKeyRMJSCYJROKOURQ-UHFFFAOYSA-N
XLogP3.69
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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-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
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-cyclopropyl-1-(1-cyclopropylpyrazol-3-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537801
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
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-(3-tert-butylphenyl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138523100
1-[6-(2-hydroxyethyl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536577
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

Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 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) is 1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1ccn(C2CC2)c1.
What is the InChIKey of 1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is RMJSCYJROKOURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O/c1-15(2)30-23(32)21-13-26-24(27-18-4-3-17-12-25-9-7-16(17)11-18)28-22(21)31(30)20-8-10-29(14-20)19-5-6-19/h3-4,8,10-11,13-15,19,25H,5-7,9,12H2,1-2H3,(H,26,27,28).
What are the key properties of 1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 429.53 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclopropylpyrrol-3-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).