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

C25H26ClN9O — CID 164851067

IUPAC[(1S,6R,7S)-3-[3-(4-chloro-2,3-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)c(C)c7c6Cl)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C25H26ClN9O/c1-12-8-18(33-36-12)25(11-27)15-6-7-35(10-16(15)25)19-9-28-23-22(30-31-24(23)29-19)14-4-5-17-20(21(14)26)13(2)34(3)32-17/h4-5,8-9,15-16H,6-7,10-11,27H2,1-3H3,(H,29,30,31)/t15-,16+,25+/m1/s1
InChIKeyFSVRQAPFDUETIJ-TWKFVSLJSA-N
MW504.00 g/mol
LogP3.52
Rot. Bonds4

About [(1S,6R,7S)-3-[3-(4-chloro-2,3-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-(4-chloro-2,3-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 164851067) has the molecular formula C25H26ClN9O and a molecular weight of 504.00 g/mol. Its IUPAC name is [(1S,6R,7S)-3-[3-(4-chloro-2,3-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-(4-chloro-2,3-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 CID164851067
Molecular FormulaC25H26ClN9O
Molecular Weight504.00 g/mol
Exact Mass503.19
IUPAC Name[(1S,6R,7S)-3-[3-(4-chloro-2,3-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)c(C)c7c6Cl)[nH]nc5n4)C[C@@H]32)no1
InChIInChI=1S/C25H26ClN9O/c1-12-8-18(33-36-12)25(11-27)15-6-7-35(10-16(15)25)19-9-28-23-22(30-31-24(23)29-19)14-4-5-17-20(21(14)26)13(2)34(3)32-17/h4-5,8-9,15-16H,6-7,10-11,27H2,1-3H3,(H,29,30,31)/t15-,16+,25+/m1/s1
InChIKeyFSVRQAPFDUETIJ-TWKFVSLJSA-N
XLogP3.52
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1S,6R,7S)-3-[3-(4-chloro-2,3-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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Related Compounds

[(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164850801
[(1S,6R,7S)-7-(5-methyl-1,2-oxazol-3-yl)-3-[3-(1,7-naphthyridin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164850949
[(1S,6R,7S)-7-(5-methyl-1,2-oxazol-3-yl)-3-(3-pyrazolo[1,5-a]pyridin-4-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164851080
[(1S,6R,7R)-7-(2-chlorophenyl)-3-[3-(2,4-dimethylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164850858
[(1S,6R,7R)-3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-phenyl-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 171358483
[(1S,6R,7S)-3-[3-(4-chloro-2-methylpyrazolo[1,5-a]pyridin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164851008
[3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164850819
[3-[3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164850833
7-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-8-chloro-1H-quinolin-2-one
CID 164860753
[3-[3-(3-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164851070
[(1S,6R,7R)-3-[3-(3-chloro-2-pyrimidin-5-yl-4-pyridinyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164860397
4-[6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chlorobenzonitrile
CID 164860995

Frequently Asked Questions

What is the IUPAC name of [(1S,6R,7S)-3-[3-(4-chloro-2,3-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-(4-chloro-2,3-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 164851067) is [(1S,6R,7S)-3-[3-(4-chloro-2,3-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-(4-chloro-2,3-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-(4-chloro-2,3-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)c(C)c7c6Cl)[nH]nc5n4)C[C@@H]32)no1.
What is the InChIKey of [(1S,6R,7S)-3-[3-(4-chloro-2,3-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 FSVRQAPFDUETIJ-TWKFVSLJSA-N. The full InChI is InChI=1S/C25H26ClN9O/c1-12-8-18(33-36-12)25(11-27)15-6-7-35(10-16(15)25)19-9-28-23-22(30-31-24(23)29-19)14-4-5-17-20(21(14)26)13(2)34(3)32-17/h4-5,8-9,15-16H,6-7,10-11,27H2,1-3H3,(H,29,30,31)/t15-,16+,25+/m1/s1.
What are the key properties of [(1S,6R,7S)-3-[3-(4-chloro-2,3-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-(4-chloro-2,3-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 504.00 g/mol, XLogP of 3.52, 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-(4-chloro-2,3-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 164851067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).