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

C23H22N8OS — CID 164850992

IUPAC[7-(5-methyl-1,2-oxazol-3-yl)-3-(3-thieno[3,2-b]pyridin-7-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc(C2(CN)C3CCN(c4cnc5c(-c6ccnc7ccsc67)[nH]nc5n4)CC32)no1
InChIInChI=1S/C23H22N8OS/c1-12-8-17(30-32-12)23(11-24)14-3-6-31(10-15(14)23)18-9-26-20-19(28-29-22(20)27-18)13-2-5-25-16-4-7-33-21(13)16/h2,4-5,7-9,14-15H,3,6,10-11,24H2,1H3,(H,27,28,29)
InChIKeyNMODZWJTHGWVLE-UHFFFAOYSA-N
MW458.55 g/mol
LogP3.28
Rot. Bonds4

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

[7-(5-methyl-1,2-oxazol-3-yl)-3-(3-thieno[3,2-b]pyridin-7-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850992) has the molecular formula C23H22N8OS and a molecular weight of 458.55 g/mol. Its IUPAC name is [7-(5-methyl-1,2-oxazol-3-yl)-3-(3-thieno[3,2-b]pyridin-7-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[7-(5-methyl-1,2-oxazol-3-yl)-3-(3-thieno[3,2-b]pyridin-7-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850992
Molecular FormulaC23H22N8OS
Molecular Weight458.55 g/mol
Exact Mass458.16
IUPAC Name[7-(5-methyl-1,2-oxazol-3-yl)-3-(3-thieno[3,2-b]pyridin-7-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1cc(C2(CN)C3CCN(c4cnc5c(-c6ccnc7ccsc67)[nH]nc5n4)CC32)no1
InChIInChI=1S/C23H22N8OS/c1-12-8-17(30-32-12)23(11-24)14-3-6-31(10-15(14)23)18-9-26-20-19(28-29-22(20)27-18)13-2-5-25-16-4-7-33-21(13)16/h2,4-5,7-9,14-15H,3,6,10-11,24H2,1H3,(H,27,28,29)
InChIKeyNMODZWJTHGWVLE-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 [7-(5-methyl-1,2-oxazol-3-yl)-3-(3-thieno[3,2-b]pyridin-7-yl-2H-pyrazolo[3,4-b]pyrazin-6-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 [7-(5-methyl-1,2-oxazol-3-yl)-3-(3-thieno[3,2-b]pyridin-7-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [7-(5-methyl-1,2-oxazol-3-yl)-3-(3-thieno[3,2-b]pyridin-7-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850992) is [7-(5-methyl-1,2-oxazol-3-yl)-3-(3-thieno[3,2-b]pyridin-7-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [7-(5-methyl-1,2-oxazol-3-yl)-3-(3-thieno[3,2-b]pyridin-7-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [7-(5-methyl-1,2-oxazol-3-yl)-3-(3-thieno[3,2-b]pyridin-7-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1cc(C2(CN)C3CCN(c4cnc5c(-c6ccnc7ccsc67)[nH]nc5n4)CC32)no1.
What is the InChIKey of [7-(5-methyl-1,2-oxazol-3-yl)-3-(3-thieno[3,2-b]pyridin-7-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is NMODZWJTHGWVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8OS/c1-12-8-17(30-32-12)23(11-24)14-3-6-31(10-15(14)23)18-9-26-20-19(28-29-22(20)27-18)13-2-5-25-16-4-7-33-21(13)16/h2,4-5,7-9,14-15H,3,6,10-11,24H2,1H3,(H,27,28,29).
What are the key properties of [7-(5-methyl-1,2-oxazol-3-yl)-3-(3-thieno[3,2-b]pyridin-7-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[7-(5-methyl-1,2-oxazol-3-yl)-3-(3-thieno[3,2-b]pyridin-7-yl-2H-pyrazolo[3,4-b]pyrazin-6-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 [7-(5-methyl-1,2-oxazol-3-yl)-3-(3-thieno[3,2-b]pyridin-7-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).