3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine

C19H22N8O2S2 — CID 58873912

IUPAC3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
SMILESCCS(=O)(=O)N1CCC(c2cc(Nc3nccn4c(-c5cnn(C)c5)cnc34)sn2)C1
InChIInChI=1S/C19H22N8O2S2/c1-3-31(28,29)26-6-4-13(12-26)15-8-17(30-24-15)23-18-19-21-10-16(27(19)7-5-20-18)14-9-22-25(2)11-14/h5,7-11,13H,3-4,6,12H2,1-2H3,(H,20,23)
InChIKeyAKKYWDCYHYFCQV-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.47
Rot. Bonds6

About 3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine

3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine (PubChem CID 58873912) has the molecular formula C19H22N8O2S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine.

Molecular Properties

Compound Name3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
PubChem CID58873912
Molecular FormulaC19H22N8O2S2
Molecular Weight458.57 g/mol
Exact Mass458.13
IUPAC Name3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
SMILESCCS(=O)(=O)N1CCC(c2cc(Nc3nccn4c(-c5cnn(C)c5)cnc34)sn2)C1
InChIInChI=1S/C19H22N8O2S2/c1-3-31(28,29)26-6-4-13(12-26)15-8-17(30-24-15)23-18-19-21-10-16(27(19)7-5-20-18)14-9-22-25(2)11-14/h5,7-11,13H,3-4,6,12H2,1-2H3,(H,20,23)
InChIKeyAKKYWDCYHYFCQV-UHFFFAOYSA-N
XLogP2.47
TPSA110.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
The IUPAC name of 3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine (CID 58873912) is 3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine.
What is the SMILES notation for 3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
The canonical SMILES for 3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine is CCS(=O)(=O)N1CCC(c2cc(Nc3nccn4c(-c5cnn(C)c5)cnc34)sn2)C1.
What is the InChIKey of 3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
The InChIKey is AKKYWDCYHYFCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O2S2/c1-3-31(28,29)26-6-4-13(12-26)15-8-17(30-24-15)23-18-19-21-10-16(27(19)7-5-20-18)14-9-22-25(2)11-14/h5,7-11,13H,3-4,6,12H2,1-2H3,(H,20,23).
What are the key properties of 3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine has a molecular weight of 458.57 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfonylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine is sourced from PubChem (CID 58873912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).