[3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C23H22N8OS — CID 164850737

IUPAC[3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc(C2(CN)C3CCN(c4cnc5c(-c6ccc7scnc7c6)[nH]nc5n4)CC32)no1
InChIInChI=1S/C23H22N8OS/c1-12-6-18(30-32-12)23(10-24)14-4-5-31(9-15(14)23)19-8-25-21-20(28-29-22(21)27-19)13-2-3-17-16(7-13)26-11-33-17/h2-3,6-8,11,14-15H,4-5,9-10,24H2,1H3,(H,27,28,29)
InChIKeyURNPZHDDRKZKNA-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.28
Rot. Bonds4

About [3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850737) has the molecular formula C23H22N8OS and a molecular weight of 458.55 g/mol. Its IUPAC name is [3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850737
Molecular FormulaC23H22N8OS
Molecular Weight458.55 g/mol
Exact Mass458.16
IUPAC Name[3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc(C2(CN)C3CCN(c4cnc5c(-c6ccc7scnc7c6)[nH]nc5n4)CC32)no1
InChIInChI=1S/C23H22N8OS/c1-12-6-18(30-32-12)23(10-24)14-4-5-31(9-15(14)23)19-8-25-21-20(28-29-22(21)27-19)13-2-3-17-16(7-13)26-11-33-17/h2-3,6-8,11,14-15H,4-5,9-10,24H2,1H3,(H,27,28,29)
InChIKeyURNPZHDDRKZKNA-UHFFFAOYSA-N
XLogP3.28
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850737) is [3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1cc(C2(CN)C3CCN(c4cnc5c(-c6ccc7scnc7c6)[nH]nc5n4)CC32)no1.
What is the InChIKey of [3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is URNPZHDDRKZKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8OS/c1-12-6-18(30-32-12)23(10-24)14-4-5-31(9-15(14)23)19-8-25-21-20(28-29-22(21)27-19)13-2-3-17-16(7-13)26-11-33-17/h2-3,6-8,11,14-15H,4-5,9-10,24H2,1H3,(H,27,28,29).
What are the key properties of [3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 458.55 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 [3-[3-(1,3-benzothiazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(5-methyl-1,2-oxazol-3-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).