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

C22H19Cl2N9S — CID 164860385

About [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(4-chloro-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-chloro-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (PubChem CID 164860385) has the molecular formula C22H19Cl2N9S and a molecular weight of 512.43 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-chloro-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-chloro-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
• PubChem CID: 164860385
• Molecular Formula: C22H19Cl2N9S
• Molecular Weight: 512.43 g/mol
• Exact Mass: 511.09
• IUPAC Name: [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(4-chloro-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine
• SMILES: Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5nc(Cl)cs5)cnc34)ccc2n1
• InChI: InChI=1S/C22H19Cl2N9S/c1-32-5-11-14(31-32)3-2-10(17(11)24)18-19-20(30-29-18)28-16(4-26-19)33-6-12-13(7-33)22(12,9-25)21-27-15(23)8-34-21/h2-5,8,12-13H,6-7,9,25H2,1H3,(H,28,29,30)/t12-,13+,22?
• InChIKey: ASLHBKFCMSZPCE-LEBBGHJMSA-N
• XLogP: 3.63
• TPSA: 114.43 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	512.43
LogP ≤ 5	3.63
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-chloro-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-chloro-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine (CID 164860385) is [(1R,5S)-3-[3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-6-(4-chloro-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-chloro-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-chloro-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5C[C@@H]6[C@H](C5)C6(CN)c5nc(Cl)cs5)cnc34)ccc2n1.

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-chloro-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine?

The InChIKey is ASLHBKFCMSZPCE-LEBBGHJMSA-N. The full InChI is InChI=1S/C22H19Cl2N9S/c1-32-5-11-14(31-32)3-2-10(17(11)24)18-19-20(30-29-18)28-16(4-26-19)33-6-12-13(7-33)22(12,9-25)21-27-15(23)8-34-21/h2-5,8,12-13H,6-7,9,25H2,1H3,(H,28,29,30)/t12-,13+,22?.

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-chloro-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-chloro-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine has a molecular weight of 512.43 g/mol, XLogP of 3.63, 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-chloro-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexan-6-yl]methanamine is sourced from PubChem (CID 164860385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).