3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane

C20H24N6S — CID 159135902

IUPAC3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane
SMILESC.CC(C)n1nc(-c2ccc3nc(CC4CC4)sc3c2)c2c(N)ncnc21
InChIInChI=1S/C19H20N6S.CH4/c1-10(2)25-19-16(18(20)21-9-22-19)17(24-25)12-5-6-13-14(8-12)26-15(23-13)7-11-3-4-11;/h5-6,8-11H,3-4,7H2,1-2H3,(H2,20,21,22);1H4
InChIKeyKHMIMVHEUGQMMH-UHFFFAOYSA-N
MW380.52 g/mol
LogP4.85
Rot. Bonds4

About 3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane

3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane (PubChem CID 159135902) has the molecular formula C20H24N6S and a molecular weight of 380.52 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane.

Molecular Properties

Compound Name3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane
PubChem CID159135902
Molecular FormulaC20H24N6S
Molecular Weight380.52 g/mol
Exact Mass380.18
IUPAC Name3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane
SMILESC.CC(C)n1nc(-c2ccc3nc(CC4CC4)sc3c2)c2c(N)ncnc21
InChIInChI=1S/C19H20N6S.CH4/c1-10(2)25-19-16(18(20)21-9-22-19)17(24-25)12-5-6-13-14(8-12)26-15(23-13)7-11-3-4-11;/h5-6,8-11H,3-4,7H2,1-2H3,(H2,20,21,22);1H4
InChIKeyKHMIMVHEUGQMMH-UHFFFAOYSA-N
XLogP4.85
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]propan-2-one;methane
CID 159757401
1-propan-2-yl-3-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905152
3-(3,4-dimethylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 53345583
3-(2-ethoxyquinolin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 122442388
3-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)phenol
CID 24905143
3-(4-amino-3-fluorophenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 162386252
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 24905172
5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methylphenol
CID 24905287
6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-3H-quinazolin-4-one
CID 135947976
3-(1-ethoxyindol-6-yl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 135357982
6-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)chromen-4-one
CID 24905229
5-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenol
CID 24905288

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane?
The IUPAC name of 3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane (CID 159135902) is 3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane.
What is the SMILES notation for 3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane?
The canonical SMILES for 3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane is C.CC(C)n1nc(-c2ccc3nc(CC4CC4)sc3c2)c2c(N)ncnc21.
What is the InChIKey of 3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane?
The InChIKey is KHMIMVHEUGQMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6S.CH4/c1-10(2)25-19-16(18(20)21-9-22-19)17(24-25)12-5-6-13-14(8-12)26-15(23-13)7-11-3-4-11;/h5-6,8-11H,3-4,7H2,1-2H3,(H2,20,21,22);1H4.
What are the key properties of 3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane?
3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane has a molecular weight of 380.52 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethyl)-1,3-benzothiazol-6-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine;methane is sourced from PubChem (CID 159135902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).