[(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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

C24H23Cl2N9S — CID 164850801

IUPAC[(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc7nn(C)c(Cl)c7c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C24H23Cl2N9S/c1-11-9-36-23(29-11)24(10-27)13-5-6-35(8-14(13)24)16-7-28-20-19(31-32-22(20)30-16)12-3-4-15-17(18(12)25)21(26)34(2)33-15/h3-4,7,9,13-14H,5-6,8,10,27H2,1-2H3,(H,30,31,32)/t13-,14+,24+/m1/s1
InChIKeyWFLJLDJJKHEAAD-CDEUHXGRSA-N
MW540.48 g/mol
LogP4.33
Rot. Bonds4

About [(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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

[(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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 164850801) has the molecular formula C24H23Cl2N9S and a molecular weight of 540.48 g/mol. Its IUPAC name is [(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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[(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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 CID164850801
Molecular FormulaC24H23Cl2N9S
Molecular Weight540.48 g/mol
Exact Mass539.12
IUPAC Name[(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc7nn(C)c(Cl)c7c6Cl)[nH]nc5n4)C[C@@H]32)n1
InChIInChI=1S/C24H23Cl2N9S/c1-11-9-36-23(29-11)24(10-27)13-5-6-35(8-14(13)24)16-7-28-20-19(31-32-22(20)30-16)12-3-4-15-17(18(12)25)21(26)34(2)33-15/h3-4,7,9,13-14H,5-6,8,10,27H2,1-2H3,(H,30,31,32)/t13-,14+,24+/m1/s1
InChIKeyWFLJLDJJKHEAAD-CDEUHXGRSA-N
XLogP4.33
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.48
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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 [(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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 [(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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 164850801) is [(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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 [(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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 [(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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([C@@]2(CN)[C@@H]3CCN(c4cnc5c(-c6ccc7nn(C)c(Cl)c7c6Cl)[nH]nc5n4)C[C@@H]32)n1.
What is the InChIKey of [(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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 WFLJLDJJKHEAAD-CDEUHXGRSA-N. The full InChI is InChI=1S/C24H23Cl2N9S/c1-11-9-36-23(29-11)24(10-27)13-5-6-35(8-14(13)24)16-7-28-20-19(31-32-22(20)30-16)12-3-4-15-17(18(12)25)21(26)34(2)33-15/h3-4,7,9,13-14H,5-6,8,10,27H2,1-2H3,(H,30,31,32)/t13-,14+,24+/m1/s1.
What are the key properties of [(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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?
[(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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 540.48 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R,7S)-3-[3-(3,4-dichloro-2-methylindazol-5-yl)-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 164850801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).