4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

C12H9N7S — CID 107801963

IUPAC4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESNc1nc(Nc2ccc3ncsc3c2)c2cn[nH]c2n1
InChIInChI=1S/C12H9N7S/c13-12-17-10(7-4-15-19-11(7)18-12)16-6-1-2-8-9(3-6)20-5-14-8/h1-5H,(H4,13,15,16,17,18,19)
InChIKeyFUJOGWHVBFXEQD-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.29
Rot. Bonds2

About 4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 107801963) has the molecular formula C12H9N7S and a molecular weight of 283.32 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
PubChem CID107801963
Molecular FormulaC12H9N7S
Molecular Weight283.32 g/mol
Exact Mass283.06
IUPAC Name4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESNc1nc(Nc2ccc3ncsc3c2)c2cn[nH]c2n1
InChIInChI=1S/C12H9N7S/c13-12-17-10(7-4-15-19-11(7)18-12)16-6-1-2-8-9(3-6)20-5-14-8/h1-5H,(H4,13,15,16,17,18,19)
InChIKeyFUJOGWHVBFXEQD-UHFFFAOYSA-N
XLogP2.29
TPSA105.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-phenyl-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 76847078
2-N-(1,3-benzothiazol-6-yl)-3-methylpyridine-2,5-diamine
CID 107802776
5-N-(1,3-benzothiazol-6-yl)pyridine-3,5-diamine
CID 107801971
2-N-(1,3-benzothiazol-6-yl)-6-chloro-1,3,5-triazine-2,4-diamine
CID 107801949
2-N-(1,3-benzothiazol-6-yl)-4-fluorobenzene-1,2-diamine
CID 107802777
4-N-(1,3-benzothiazol-6-yl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 107802039
1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine
CID 12685915
N-(5-bromo-4-methyl-2-pyridinyl)-1,3-benzothiazol-6-amine
CID 107801119
4-N-(1,3-benzothiazol-6-yl)pyridine-3,4-diamine
CID 107802796
4-(1,3-benzothiazol-6-ylamino)benzenecarbothioamide
CID 107806262
N-(6-methoxy-2-pyridin-3-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine
CID 71273583
2-N-(1,3-benzothiazol-6-yl)-6-methylpyridine-2,5-diamine
CID 107802793

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 107801963) is 4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is Nc1nc(Nc2ccc3ncsc3c2)c2cn[nH]c2n1.
What is the InChIKey of 4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is FUJOGWHVBFXEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N7S/c13-12-17-10(7-4-15-19-11(7)18-12)16-6-1-2-8-9(3-6)20-5-14-8/h1-5H,(H4,13,15,16,17,18,19).
What are the key properties of 4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 283.32 g/mol, XLogP of 2.29, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-6-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 107801963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).