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

C24H27N7OS — CID 138537245

IUPAC1-(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
SMILESCC(C)(C)c1ncc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C2CC2)s1
InChIInChI=1S/C24H27N7OS/c1-24(2,3)22-26-13-19(33-22)31-20-18(21(32)30(31)17-6-7-17)12-27-23(29-20)28-16-5-4-15-11-25-9-8-14(15)10-16/h4-5,10,12-13,17,25H,6-9,11H2,1-3H3,(H,27,28,29)
InChIKeyPZNGMUKALJRZBC-UHFFFAOYSA-N
MW461.60 g/mol
LogP4.06
Rot. Bonds4

About 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

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 (PubChem CID 138537245) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID138537245
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Name1-(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
SMILESCC(C)(C)c1ncc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C2CC2)s1
InChIInChI=1S/C24H27N7OS/c1-24(2,3)22-26-13-19(33-22)31-20-18(21(32)30(31)17-6-7-17)12-27-23(29-20)28-16-5-4-15-11-25-9-8-14(15)10-16/h4-5,10,12-13,17,25H,6-9,11H2,1-3H3,(H,27,28,29)
InChIKeyPZNGMUKALJRZBC-UHFFFAOYSA-N
XLogP4.06
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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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-[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
1-(4-tert-butyl-1,3-thiazol-2-yl)-2-cyclopropyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one;hydrochloride
CID 155193357
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
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-(1-cyclopropylpyrazol-3-yl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537801
2-cyclopropyl-1-[4-(1-methylcyclopropyl)-1,3-thiazol-2-yl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 165103163
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
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
2-cyclopropyl-1-[4-(1-fluoro-2-methylpropan-2-yl)-1,3-oxazol-2-yl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 155204310
1-(6-tert-butyl-2-pyridinyl)-2-cyclopropyl-6-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536304
2-cyclopropyl-1-(2-cyclopropyloxy-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536754

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ncc(-n2c3nc(Nc4ccc5c(c4)CCNC5)ncc3c(=O)n2C2CC2)s1.
What is the InChIKey of 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?
The InChIKey is PZNGMUKALJRZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-24(2,3)22-26-13-19(33-22)31-20-18(21(32)30(31)17-6-7-17)12-27-23(29-20)28-16-5-4-15-11-25-9-8-14(15)10-16/h4-5,10,12-13,17,25H,6-9,11H2,1-3H3,(H,27,28,29).
What are the key properties of 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?
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 has a molecular weight of 461.60 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138537245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).