[(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine

C24H22ClN8S+ — CID 171410038

IUPAC[(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESC[n+]1cc2ccc(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5ccccn5)cnc34)c(Cl)c2s1
InChIInChI=1S/C24H21ClN8S/c1-32-9-13-5-6-14(19(25)22(13)34-32)20-21-23(31-30-20)29-18(8-28-21)33-10-15-16(11-33)24(15,12-26)17-4-2-3-7-27-17/h2-9,15-16H,10-12,26H2,1H3/p+1/t15-,16+,24?
InChIKeySNUDPTRGXGPSLE-LZFXEFOOSA-O
MW490.02 g/mol
LogP3.07
Rot. Bonds4

About [(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine

[(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (PubChem CID 171410038) has the molecular formula C24H22ClN8S+ and a molecular weight of 490.02 g/mol. Its IUPAC name is [(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.

Molecular Properties

Compound Name[(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
PubChem CID171410038
Molecular FormulaC24H22ClN8S+
Molecular Weight490.02 g/mol
Exact Mass489.14
IUPAC Name[(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
SMILESC[n+]1cc2ccc(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5ccccn5)cnc34)c(Cl)c2s1
InChIInChI=1S/C24H21ClN8S/c1-32-9-13-5-6-14(19(25)22(13)34-32)20-21-23(31-30-20)29-18(8-28-21)33-10-15-16(11-33)24(15,12-26)17-4-2-3-7-27-17/h2-9,15-16H,10-12,26H2,1H3/p+1/t15-,16+,24?
InChIKeySNUDPTRGXGPSLE-LZFXEFOOSA-O
XLogP3.07
TPSA100.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.02
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-[(1R,5S)-6-(aminomethyl)-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-2H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloropyridin-2-amine
CID 171409998
[(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
[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
[(1R,5S)-3-[3-(8-fluoroquinolin-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
CID 170430327
[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
[(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
[7-(2-fluorophenyl)-3-(3-quinolin-5-yl-2H-pyrazolo[3,4-b]pyrazin-6-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
CID 164850829
[(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
[(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
[(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)-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

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The IUPAC name of [(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (CID 171410038) is [(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.
What is the SMILES notation for [(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The canonical SMILES for [(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is C[n+]1cc2ccc(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5ccccn5)cnc34)c(Cl)c2s1.
What is the InChIKey of [(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
The InChIKey is SNUDPTRGXGPSLE-LZFXEFOOSA-O. The full InChI is InChI=1S/C24H21ClN8S/c1-32-9-13-5-6-14(19(25)22(13)34-32)20-21-23(31-30-20)29-18(8-28-21)33-10-15-16(11-33)24(15,12-26)17-4-2-3-7-27-17/h2-9,15-16H,10-12,26H2,1H3/p+1/t15-,16+,24?.
What are the key properties of [(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?
[(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine has a molecular weight of 490.02 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[3-(7-chloro-2-methyl-1,2-benzothiazol-2-ium-6-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-pyridin-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is sourced from PubChem (CID 171410038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).