4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

C24H22N6O2S — CID 58382666

IUPAC4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5nccs5)c4[nH]3)c12
InChIInChI=1S/C24H22N6O2S/c25-21-20-19(17-12-15-2-1-3-16(18(15)28-17)23-27-9-11-33-23)29-22(30(20)10-8-26-21)13-4-6-14(7-5-13)24(31)32/h1-3,8-14,28H,4-7H2,(H2,25,26)(H,31,32)
InChIKeyJDSJRHZZYKKNNB-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.94
Rot. Bonds4

About 4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid

4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 58382666) has the molecular formula C24H22N6O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
PubChem CID58382666
Molecular FormulaC24H22N6O2S
Molecular Weight458.55 g/mol
Exact Mass458.15
IUPAC Name4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid
SMILESNc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5nccs5)c4[nH]3)c12
InChIInChI=1S/C24H22N6O2S/c25-21-20-19(17-12-15-2-1-3-16(18(15)28-17)23-27-9-11-33-23)29-22(30(20)10-8-26-21)13-4-6-14(7-5-13)24(31)32/h1-3,8-14,28H,4-7H2,(H2,25,26)(H,31,32)
InChIKeyJDSJRHZZYKKNNB-UHFFFAOYSA-N
XLogP4.94
TPSA122.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid (CID 58382666) is 4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is Nc1nccn2c(C3CCC(C(=O)O)CC3)nc(-c3cc4cccc(-c5nccs5)c4[nH]3)c12.
What is the InChIKey of 4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is JDSJRHZZYKKNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2S/c25-21-20-19(17-12-15-2-1-3-16(18(15)28-17)23-27-9-11-33-23)29-22(30(20)10-8-26-21)13-4-6-14(7-5-13)24(31)32/h1-3,8-14,28H,4-7H2,(H2,25,26)(H,31,32).
What are the key properties of 4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid?
4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 458.55 g/mol, XLogP of 4.94, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-[7-(1,3-thiazol-2-yl)-1H-indol-2-yl]imidazo[1,5-a]pyrazin-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58382666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).