[(1S,5R)-3-[3-(3-fluoro-2-methyl-4-pyridinyl)-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

C21H21FN8S — CID 171410160

IUPAC[(1S,5R)-3-[3-(3-fluoro-2-methyl-4-pyridinyl)-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(-c6ccnc(C)c6F)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C21H21FN8S/c1-10-8-31-20(26-10)21(9-23)13-6-30(7-14(13)21)15-5-25-18-17(28-29-19(18)27-15)12-3-4-24-11(2)16(12)22/h3-5,8,13-14H,6-7,9,23H2,1-2H3,(H,27,28,29)/t13-,14+,21?
InChIKeyITAFVFKDHJLUFJ-UDQVXKKJSA-N
MW436.52 g/mol
LogP2.59
Rot. Bonds4

About [(1S,5R)-3-[3-(3-fluoro-2-methyl-4-pyridinyl)-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-(3-fluoro-2-methyl-4-pyridinyl)-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 171410160) has the molecular formula C21H21FN8S and a molecular weight of 436.52 g/mol. Its IUPAC name is [(1S,5R)-3-[3-(3-fluoro-2-methyl-4-pyridinyl)-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-(3-fluoro-2-methyl-4-pyridinyl)-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 CID171410160
Molecular FormulaC21H21FN8S
Molecular Weight436.52 g/mol
Exact Mass436.16
IUPAC Name[(1S,5R)-3-[3-(3-fluoro-2-methyl-4-pyridinyl)-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(-c6ccnc(C)c6F)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C21H21FN8S/c1-10-8-31-20(26-10)21(9-23)13-6-30(7-14(13)21)15-5-25-18-17(28-29-19(18)27-15)12-3-4-24-11(2)16(12)22/h3-5,8,13-14H,6-7,9,23H2,1-2H3,(H,27,28,29)/t13-,14+,21?
InChIKeyITAFVFKDHJLUFJ-UDQVXKKJSA-N
XLogP2.59
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(1S,5R)-3-[3-(3-fluoro-2-methyl-4-pyridinyl)-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 [(1S,5R)-3-[3-(3-fluoro-2-methyl-4-pyridinyl)-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-(3-fluoro-2-methyl-4-pyridinyl)-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 171410160) is [(1S,5R)-3-[3-(3-fluoro-2-methyl-4-pyridinyl)-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-(3-fluoro-2-methyl-4-pyridinyl)-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-(3-fluoro-2-methyl-4-pyridinyl)-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(-c6ccnc(C)c6F)[nH]nc5n4)C[C@@H]32)n1.
What is the InChIKey of [(1S,5R)-3-[3-(3-fluoro-2-methyl-4-pyridinyl)-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 ITAFVFKDHJLUFJ-UDQVXKKJSA-N. The full InChI is InChI=1S/C21H21FN8S/c1-10-8-31-20(26-10)21(9-23)13-6-30(7-14(13)21)15-5-25-18-17(28-29-19(18)27-15)12-3-4-24-11(2)16(12)22/h3-5,8,13-14H,6-7,9,23H2,1-2H3,(H,27,28,29)/t13-,14+,21?.
What are the key properties of [(1S,5R)-3-[3-(3-fluoro-2-methyl-4-pyridinyl)-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-(3-fluoro-2-methyl-4-pyridinyl)-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 436.52 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-[3-(3-fluoro-2-methyl-4-pyridinyl)-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 171410160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).