[(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-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

C22H20ClN9S — CID 171351958

IUPAC[(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-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
SMILESCc1csc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccn7nccc7c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C22H20ClN9S/c1-11-9-33-21(27-11)22(10-24)13-7-31(8-14(13)22)16-6-25-19-18(29-30-20(19)28-16)12-3-5-32-15(17(12)23)2-4-26-32/h2-6,9,13-14H,7-8,10,24H2,1H3,(H,28,29,30)/t13-,14+,22?
InChIKeyCHLHMGGBVMLLOD-BVNGCHBVSA-N
MW477.99 g/mol
LogP3.05
Rot. Bonds4

About [(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-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

[(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-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 171351958) has the molecular formula C22H20ClN9S and a molecular weight of 477.99 g/mol. Its IUPAC name is [(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-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[(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-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 CID171351958
Molecular FormulaC22H20ClN9S
Molecular Weight477.99 g/mol
Exact Mass477.13
IUPAC Name[(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-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
SMILESCc1csc(C2(CN)[C@@H]3CN(c4cnc5c(-c6ccn7nccc7c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C22H20ClN9S/c1-11-9-33-21(27-11)22(10-24)13-7-31(8-14(13)22)16-6-25-19-18(29-30-20(19)28-16)12-3-5-32-15(17(12)23)2-4-26-32/h2-6,9,13-14H,7-8,10,24H2,1H3,(H,28,29,30)/t13-,14+,22?
InChIKeyCHLHMGGBVMLLOD-BVNGCHBVSA-N
XLogP3.05
TPSA113.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.99
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-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 [(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-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 171351958) is [(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-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 [(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-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 [(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-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(-c6ccn7nccc7c6Cl)[nH]nc5n4)C[C@@H]32)n1.
What is the InChIKey of [(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-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 CHLHMGGBVMLLOD-BVNGCHBVSA-N. The full InChI is InChI=1S/C22H20ClN9S/c1-11-9-33-21(27-11)22(10-24)13-7-31(8-14(13)22)16-6-25-19-18(29-30-20(19)28-16)12-3-5-32-15(17(12)23)2-4-26-32/h2-6,9,13-14H,7-8,10,24H2,1H3,(H,28,29,30)/t13-,14+,22?.
What are the key properties of [(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-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?
[(1S,5R)-3-[3-(4-chloropyrazolo[1,5-a]pyridin-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 477.99 g/mol, XLogP of 3.05, 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-chloropyrazolo[1,5-a]pyridin-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 171351958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).