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

C23H22ClN9S — CID 170430822

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

[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-methyl-1,3-thiazol-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (PubChem CID 170430822) has the molecular formula C23H22ClN9S and a molecular weight of 492.01 g/mol. Its IUPAC name is [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-methyl-1,3-thiazol-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.

Molecular Properties

• Compound Name: [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-methyl-1,3-thiazol-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
• PubChem CID: 170430822
• Molecular Formula: C23H22ClN9S
• Molecular Weight: 492.01 g/mol
• Exact Mass: 491.14
• IUPAC Name: [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-methyl-1,3-thiazol-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
• SMILES: Cc1nc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)[nH]nc5n4)C[C@@H]32)cs1
• InChI: InChI=1S/C23H22ClN9S/c1-11-27-17(9-34-11)23(10-25)14-7-33(8-15(14)23)18-5-26-21-20(29-30-22(21)28-18)12-3-4-16-13(19(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: OZLILFWMDIOJLL-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 [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-methyl-1,3-thiazol-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?

The IUPAC name of [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-methyl-1,3-thiazol-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (CID 170430822) is [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-methyl-1,3-thiazol-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine.

What is the SMILES notation for [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-methyl-1,3-thiazol-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?

The canonical SMILES for [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-methyl-1,3-thiazol-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is Cc1nc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccc7nn(C)cc7c6Cl)[nH]nc5n4)C[C@@H]32)cs1.

What is the InChIKey of [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-methyl-1,3-thiazol-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?

The InChIKey is OZLILFWMDIOJLL-VGVWNIBESA-N. The full InChI is InChI=1S/C23H22ClN9S/c1-11-27-17(9-34-11)23(10-25)14-7-33(8-15(14)23)18-5-26-21-20(29-30-22(21)28-18)12-3-4-16-13(19(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 [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-methyl-1,3-thiazol-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?

[(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-methyl-1,3-thiazol-4-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 [(1S,5R)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(2-methyl-1,3-thiazol-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is sourced from PubChem (CID 170430822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).