[(1R,5S)-3-[3-(8-fluoroquinolin-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

C24H21FN8S — CID 170430327

IUPAC[(1R,5S)-3-[3-(8-fluoroquinolin-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(-c6ccc(F)c7ncccc67)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C24H21FN8S/c1-12-10-34-23(29-12)24(11-26)15-8-33(9-16(15)24)18-7-28-21-20(31-32-22(21)30-18)14-4-5-17(25)19-13(14)3-2-6-27-19/h2-7,10,15-16H,8-9,11,26H2,1H3,(H,30,31,32)/t15-,16+,24?
InChIKeyLMXMGCJODDELSE-LZFXEFOOSA-N
MW472.55 g/mol
LogP3.43
Rot. Bonds4

About [(1R,5S)-3-[3-(8-fluoroquinolin-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-(8-fluoroquinolin-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 170430327) has the molecular formula C24H21FN8S and a molecular weight of 472.55 g/mol. Its IUPAC name is [(1R,5S)-3-[3-(8-fluoroquinolin-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-(8-fluoroquinolin-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 CID170430327
Molecular FormulaC24H21FN8S
Molecular Weight472.55 g/mol
Exact Mass472.16
IUPAC Name[(1R,5S)-3-[3-(8-fluoroquinolin-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(-c6ccc(F)c7ncccc67)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C24H21FN8S/c1-12-10-34-23(29-12)24(11-26)15-8-33(9-16(15)24)18-7-28-21-20(31-32-22(21)30-18)14-4-5-17(25)19-13(14)3-2-6-27-19/h2-7,10,15-16H,8-9,11,26H2,1H3,(H,30,31,32)/t15-,16+,24?
InChIKeyLMXMGCJODDELSE-LZFXEFOOSA-N
XLogP3.43
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1R,5S)-3-[3-(8-fluoroquinolin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-[3-(8-fluoroquinolin-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-(8-fluoroquinolin-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 170430327) is [(1R,5S)-3-[3-(8-fluoroquinolin-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-(8-fluoroquinolin-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-(8-fluoroquinolin-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(-c6ccc(F)c7ncccc67)[nH]nc5n4)C[C@@H]32)n1.
What is the InChIKey of [(1R,5S)-3-[3-(8-fluoroquinolin-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 LMXMGCJODDELSE-LZFXEFOOSA-N. The full InChI is InChI=1S/C24H21FN8S/c1-12-10-34-23(29-12)24(11-26)15-8-33(9-16(15)24)18-7-28-21-20(31-32-22(21)30-18)14-4-5-17(25)19-13(14)3-2-6-27-19/h2-7,10,15-16H,8-9,11,26H2,1H3,(H,30,31,32)/t15-,16+,24?.
What are the key properties of [(1R,5S)-3-[3-(8-fluoroquinolin-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-(8-fluoroquinolin-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 472.55 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-[3-(8-fluoroquinolin-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 170430327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).