[(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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

C25H27N9O — CID 164850809

IUPAC[(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc7nn(C)cc7c6C)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C25H27N9O/c1-13-8-20(32-35-13)25(12-26)17-6-7-34(11-18(17)25)21-9-27-23-22(29-30-24(23)28-21)15-4-5-19-16(14(15)2)10-33(3)31-19/h4-5,8-10,17-18H,6-7,11-12,26H2,1-3H3,(H,28,29,30)/t17-,18+,25+/m1/s1
InChIKeyGHABPBJYMJAQQV-UZEJHQAJSA-N
MW469.55 g/mol
LogP2.86
Rot. Bonds4

About [(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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

[(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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 164850809) has the molecular formula C25H27N9O and a molecular weight of 469.55 g/mol. Its IUPAC name is [(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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[(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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 CID164850809
Molecular FormulaC25H27N9O
Molecular Weight469.55 g/mol
Exact Mass469.23
IUPAC Name[(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc7nn(C)cc7c6C)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C25H27N9O/c1-13-8-20(32-35-13)25(12-26)17-6-7-34(11-18(17)25)21-9-27-23-22(29-30-24(23)28-21)15-4-5-19-16(14(15)2)10-33(3)31-19/h4-5,8-10,17-18H,6-7,11-12,26H2,1-3H3,(H,28,29,30)/t17-,18+,25+/m1/s1
InChIKeyGHABPBJYMJAQQV-UZEJHQAJSA-N
XLogP2.86
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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 [(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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 [(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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 164850809) is [(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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 [(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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 [(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc7nn(C)cc7c6C)[nH]nc5n4)C[C@@H]32)no1.
What is the InChIKey of [(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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 GHABPBJYMJAQQV-UZEJHQAJSA-N. The full InChI is InChI=1S/C25H27N9O/c1-13-8-20(32-35-13)25(12-26)17-6-7-34(11-18(17)25)21-9-27-23-22(29-30-24(23)28-21)15-4-5-19-16(14(15)2)10-33(3)31-19/h4-5,8-10,17-18H,6-7,11-12,26H2,1-3H3,(H,28,29,30)/t17-,18+,25+/m1/s1.
What are the key properties of [(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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?
[(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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 469.55 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S)-3-[3-(2,4-dimethylindazol-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 164850809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).