[(1R,5S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-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

C23H21ClN8S2 — CID 171356801

About [(1R,5S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-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-(7-chloro-2-methyl-1,3-benzothiazol-6-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 171356801) has the molecular formula C23H21ClN8S2 and a molecular weight of 509.06 g/mol. Its IUPAC name is [(1R,5S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-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-(7-chloro-2-methyl-1,3-benzothiazol-6-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: 171356801
• Molecular Formula: C23H21ClN8S2
• Molecular Weight: 509.06 g/mol
• Exact Mass: 508.10
• IUPAC Name: [(1R,5S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-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(-c6ccc7nc(C)sc7c6Cl)[nH]nc5n4)C[C@@H]32)n1
• InChI: InChI=1S/C23H21ClN8S2/c1-10-8-33-22(27-10)23(9-25)13-6-32(7-14(13)23)16-5-26-19-18(30-31-21(19)29-16)12-3-4-15-20(17(12)24)34-11(2)28-15/h3-5,8,13-14H,6-7,9,25H2,1-2H3,(H,29,30,31)/t13-,14+,23?
• InChIKey: USYJMLSZVSXXTA-XZRCGEMASA-N
• XLogP: 4.32
• TPSA: 109.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.06
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-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-(7-chloro-2-methyl-1,3-benzothiazol-6-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 171356801) is [(1R,5S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-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-(7-chloro-2-methyl-1,3-benzothiazol-6-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-(7-chloro-2-methyl-1,3-benzothiazol-6-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(-c6ccc7nc(C)sc7c6Cl)[nH]nc5n4)C[C@@H]32)n1.

What is the InChIKey of [(1R,5S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-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 USYJMLSZVSXXTA-XZRCGEMASA-N. The full InChI is InChI=1S/C23H21ClN8S2/c1-10-8-33-22(27-10)23(9-25)13-6-32(7-14(13)23)16-5-26-19-18(30-31-21(19)29-16)12-3-4-15-20(17(12)24)34-11(2)28-15/h3-5,8,13-14H,6-7,9,25H2,1-2H3,(H,29,30,31)/t13-,14+,23?.

What are the key properties of [(1R,5S)-3-[3-(7-chloro-2-methyl-1,3-benzothiazol-6-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-(7-chloro-2-methyl-1,3-benzothiazol-6-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 509.06 g/mol, XLogP of 4.32, 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-(7-chloro-2-methyl-1,3-benzothiazol-6-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 171356801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).