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

C23H27N7O2 — CID 138536538

IUPAC1-(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
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cnc(C(C)(C)C)o1
InChIInChI=1S/C23H27N7O2/c1-5-29-20(31)17-12-26-22(27-16-7-6-15-11-24-9-8-14(15)10-16)28-19(17)30(29)18-13-25-21(32-18)23(2,3)4/h6-7,10,12-13,24H,5,8-9,11H2,1-4H3,(H,26,27,28)
InChIKeyJJIXFUACCAUMPD-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.28
Rot. Bonds4

About 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

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 (PubChem CID 138536538) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID138536538
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name1-(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
SMILESCCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cnc(C(C)(C)C)o1
InChIInChI=1S/C23H27N7O2/c1-5-29-20(31)17-12-26-22(27-16-7-6-15-11-24-9-8-14(15)10-16)28-19(17)30(29)18-13-25-21(32-18)23(2,3)4/h6-7,10,12-13,24H,5,8-9,11H2,1-4H3,(H,26,27,28)
InChIKeyJJIXFUACCAUMPD-UHFFFAOYSA-N
XLogP3.28
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-(2-tert-butyl-1,3-oxazol-5-yl)-2-propan-2-yl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536244
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
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-[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-1,3-thiazol-4-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-7-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 138536973
N-[6-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2-pyridinyl]-N-methylacetamide
CID 138536223
2-ethyl-1-(2-propan-2-yl-4-pyridinyl)-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one
CID 165086845
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
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-[2-[2-ethyl-3-oxo-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-1,3-oxazol-4-yl]cyclopropane-1-carbonitrile
CID 163261431

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1c(=O)c2cnc(Nc3ccc4c(c3)CCNC4)nc2n1-c1cnc(C(C)(C)C)o1.
What is the InChIKey of 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?
The InChIKey is JJIXFUACCAUMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-5-29-20(31)17-12-26-22(27-16-7-6-15-11-24-9-8-14(15)10-16)28-19(17)30(29)18-13-25-21(32-18)23(2,3)4/h6-7,10,12-13,24H,5,8-9,11H2,1-4H3,(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 433.52 g/mol, XLogP of 3.28, 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-oxazol-5-yl)-2-ethyl-6-(1,2,3,4-tetrahydroisoquinolin-6-ylamino)pyrazolo[3,4-d]pyrimidin-3-one is sourced from PubChem (CID 138536538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).