[(1R,5S)-3-[3-(4-chloro-2-methylindazol-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

C23H22ClN9S — CID 164860248

About [(1R,5S)-3-[3-(4-chloro-2-methylindazol-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

[(1R,5S)-3-[3-(4-chloro-2-methylindazol-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 (PubChem CID 164860248) has the molecular formula C23H22ClN9S and a molecular weight of 492.01 g/mol. Its IUPAC name is [(1R,5S)-3-[3-(4-chloro-2-methylindazol-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.

Molecular Properties

• Compound Name: [(1R,5S)-3-[3-(4-chloro-2-methylindazol-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
• PubChem CID: 164860248
• Molecular Formula: C23H22ClN9S
• Molecular Weight: 492.01 g/mol
• Exact Mass: 491.14
• IUPAC Name: [(1R,5S)-3-[3-(4-chloro-2-methylindazol-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
• SMILES: Cc1csc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)[nH]nc5n4)C[C@@H]32)n1
• InChI: InChI=1S/C23H22ClN9S/c1-11-9-34-22(27-11)23(10-25)14-7-33(8-15(14)23)17-5-26-20-19(29-30-21(20)28-17)12-3-4-16-13(18(12)24)6-32(2)31-16/h3-6,9,14-15H,7-8,10,25H2,1-2H3,(H,28,29,30)/t14-,15+,23?
• InChIKey: NTWGWRIHHGNWMJ-VGVWNIBESA-N
• XLogP: 3.29
• TPSA: 114.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.01
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-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?

The IUPAC name of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-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 164860248) is [(1R,5S)-3-[3-(4-chloro-2-methylindazol-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.

What is the SMILES notation for [(1R,5S)-3-[3-(4-chloro-2-methylindazol-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?

The canonical SMILES for [(1R,5S)-3-[3-(4-chloro-2-methylindazol-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 is Cc1csc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)[nH]nc5n4)C[C@@H]32)n1.

What is the InChIKey of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-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?

The InChIKey is NTWGWRIHHGNWMJ-VGVWNIBESA-N. The full InChI is InChI=1S/C23H22ClN9S/c1-11-9-34-22(27-11)23(10-25)14-7-33(8-15(14)23)17-5-26-20-19(29-30-21(20)28-17)12-3-4-16-13(18(12)24)6-32(2)31-16/h3-6,9,14-15H,7-8,10,25H2,1-2H3,(H,28,29,30)/t14-,15+,23?.

What are the key properties of [(1R,5S)-3-[3-(4-chloro-2-methylindazol-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?

[(1R,5S)-3-[3-(4-chloro-2-methylindazol-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 has a molecular weight of 492.01 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,5S)-3-[3-(4-chloro-2-methylindazol-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 is sourced from PubChem (CID 164860248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).