1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

C23H28N8O — CID 138537329

IUPAC1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccn(C(C)(C)C)n1
InChIInChI=1S/C23H28N8O/c1-5-29-21(32)18-14-25-22(26-17-7-6-15-8-10-24-13-16(15)12-17)27-20(18)31(29)19-9-11-30(28-19)23(2,3)4/h6-7,9,11-12,14,24H,5,8,10,13H2,1-4H3,(H,25,26,27)
InChIKeyTVQXWDZXJJSKAK-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.94
Rot. Bonds4

About 1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one

1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (PubChem CID 138537329) has the molecular formula C23H28N8O and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.

Molecular Properties

Compound Name1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
PubChem CID138537329
Molecular FormulaC23H28N8O
Molecular Weight432.53 g/mol
Exact Mass432.24
IUPAC Name1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccn(C(C)(C)C)n1
InChIInChI=1S/C23H28N8O/c1-5-29-21(32)18-14-25-22(26-17-7-6-15-8-10-24-13-16(15)12-17)27-20(18)31(29)19-9-11-30(28-19)23(2,3)4/h6-7,9,11-12,14,24H,5,8,10,13H2,1-4H3,(H,25,26,27)
InChIKeyTVQXWDZXJJSKAK-UHFFFAOYSA-N
XLogP2.94
TPSA94.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-(2-tert-butyl-1,3-thiazol-4-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536973
2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)-1-[6-(trifluoromethyl)-2-pyridinyl]pyrazolo[3,4-d]pyrimidin-3-one
CID 138523168
2-ethyl-1-[6-(1-fluoro-2-methylpropan-2-yl)-2-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536214
1-(5-tert-butylfuran-2-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537608
1-[6-(1,1-difluoroethyl)-2-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536565
1-(2-tert-butyl-4-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138522917
1-(6-cyclobutyloxy-2-pyridinyl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537069
3-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 138537068
1-(2-tert-butyl-1,3-oxazol-5-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536538
1-[2-(diethylaminomethyl)-4-pyridinyl]-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536634
2-ethyl-1-[2-[2-(methylamino)propan-2-yl]-4-pyridinyl]-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536550
1-(2-tert-butyl-1,3-thiazol-4-yl)-2-prop-2-enyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138537664

Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The IUPAC name of 1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one (CID 138537329) is 1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one.
What is the SMILES notation for 1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The canonical SMILES for 1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is CCn1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccn(C(C)(C)C)n1.
What is the InChIKey of 1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
The InChIKey is TVQXWDZXJJSKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8O/c1-5-29-21(32)18-14-25-22(26-17-7-6-15-8-10-24-13-16(15)12-17)27-20(18)31(29)19-9-11-30(28-19)23(2,3)4/h6-7,9,11-12,14,24H,5,8,10,13H2,1-4H3,(H,25,26,27).
What are the key properties of 1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one?
1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one has a molecular weight of 432.53 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butylpyrazol-3-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138537329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).