[3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

C22H22ClN7S — CID 164850819

IUPAC[3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1csc(C2(CN)C3CCN(c4cnc5c(-c6ccccc6Cl)[nH]nc5n4)CC32)n1
InChIInChI=1S/C22H22ClN7S/c1-12-10-31-21(26-12)22(11-24)14-6-7-30(9-15(14)22)17-8-25-19-18(28-29-20(19)27-17)13-4-2-3-5-16(13)23/h2-5,8,10,14-15H,6-7,9,11,24H2,1H3,(H,27,28,29)
InChIKeyXUQYNKHLFGLYQP-UHFFFAOYSA-N
MW451.99 g/mol
LogP3.79
Rot. Bonds4

About [3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine

[3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (PubChem CID 164850819) has the molecular formula C22H22ClN7S and a molecular weight of 451.99 g/mol. Its IUPAC name is [3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.

Molecular Properties

Compound Name[3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
PubChem CID164850819
Molecular FormulaC22H22ClN7S
Molecular Weight451.99 g/mol
Exact Mass451.13
IUPAC Name[3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine
SMILESCc1csc(C2(CN)C3CCN(c4cnc5c(-c6ccccc6Cl)[nH]nc5n4)CC32)n1
InChIInChI=1S/C22H22ClN7S/c1-12-10-31-21(26-12)22(11-24)14-6-7-30(9-15(14)22)17-8-25-19-18(28-29-20(19)27-17)13-4-2-3-5-16(13)23/h2-5,8,10,14-15H,6-7,9,11,24H2,1H3,(H,27,28,29)
InChIKeyXUQYNKHLFGLYQP-UHFFFAOYSA-N
XLogP3.79
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.99
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The IUPAC name of [3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine (CID 164850819) is [3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine.
What is the SMILES notation for [3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The canonical SMILES for [3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is Cc1csc(C2(CN)C3CCN(c4cnc5c(-c6ccccc6Cl)[nH]nc5n4)CC32)n1.
What is the InChIKey of [3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
The InChIKey is XUQYNKHLFGLYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7S/c1-12-10-31-21(26-12)22(11-24)14-6-7-30(9-15(14)22)17-8-25-19-18(28-29-20(19)27-17)13-4-2-3-5-16(13)23/h2-5,8,10,14-15H,6-7,9,11,24H2,1H3,(H,27,28,29).
What are the key properties of [3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine?
[3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine has a molecular weight of 451.99 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(2-chlorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-7-(4-methyl-1,3-thiazol-2-yl)-3-azabicyclo[4.1.0]heptan-7-yl]methanamine is sourced from PubChem (CID 164850819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).