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

C23H28N8O — CID 138537910

IUPAC2-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
SMILESCC(C)n1cnc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C(C)C)c1
InChIInChI=1S/C23H28N8O/c1-14(2)29-12-20(26-13-29)31-21-19(22(32)30(31)15(3)4)11-25-23(28-21)27-18-6-5-17-10-24-8-7-16(17)9-18/h5-6,9,11-15,24H,7-8,10H2,1-4H3,(H,25,27,28)
InChIKeyBPOPIBHUUUGXNS-UHFFFAOYSA-N
MW432.53 g/mol
LogP3.33
Rot. Bonds5

About 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

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 (PubChem CID 138537910) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID138537910
Molecular FormulaC23H28N8O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name2-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
SMILESCC(C)n1cnc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C(C)C)c1
InChIInChI=1S/C23H28N8O/c1-14(2)29-12-20(26-13-29)31-21-19(22(32)30(31)15(3)4)11-25-23(28-21)27-18-6-5-17-10-24-8-7-16(17)9-18/h5-6,9,11-15,24H,7-8,10H2,1-4H3,(H,25,27,28)
InChIKeyBPOPIBHUUUGXNS-UHFFFAOYSA-N
XLogP3.33
TPSA94.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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
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-(1,1-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-[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-(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
2-propan-2-yl-1-(6-propan-2-yloxy-2-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536273
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-[6-(1-hydroxyethyl)-2-pyridinyl]-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536056
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cnc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C(C)C)c1.
What is the InChIKey of 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?
The InChIKey is BPOPIBHUUUGXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O/c1-14(2)29-12-20(26-13-29)31-21-19(22(32)30(31)15(3)4)11-25-23(28-21)27-18-6-5-17-10-24-8-7-16(17)9-18/h5-6,9,11-15,24H,7-8,10H2,1-4H3,(H,25,27,28).
What are the key properties of 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?
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 has a molecular weight of 432.53 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138537910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).