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

C19H22N8S2 — CID 143460905

IUPAC3-(1-ethylsulfanylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
SMILESCCSN1CCC(c2cc(Nc3nccn4c(-c5cnn(C)c5)cnc34)sn2)C1
InChIInChI=1S/C19H22N8S2/c1-3-28-26-6-4-13(12-26)15-8-17(29-24-15)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)
InChIKeyBKMOLFMAVOJDBX-UHFFFAOYSA-N
MW426.58 g/mol
LogP3.79
Rot. Bonds6

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

3-(1-ethylsulfanylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine (PubChem CID 143460905) has the molecular formula C19H22N8S2 and a molecular weight of 426.58 g/mol. Its IUPAC name is 3-(1-ethylsulfanylpyrrolidin-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-ethylsulfanylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
PubChem CID143460905
Molecular FormulaC19H22N8S2
Molecular Weight426.58 g/mol
Exact Mass426.14
IUPAC Name3-(1-ethylsulfanylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
SMILESCCSN1CCC(c2cc(Nc3nccn4c(-c5cnn(C)c5)cnc34)sn2)C1
InChIInChI=1S/C19H22N8S2/c1-3-28-26-6-4-13(12-26)15-8-17(29-24-15)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)
InChIKeyBKMOLFMAVOJDBX-UHFFFAOYSA-N
XLogP3.79
TPSA76.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylsulfanylpyrrolidin-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-ethylsulfanylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine (CID 143460905) is 3-(1-ethylsulfanylpyrrolidin-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-ethylsulfanylpyrrolidin-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-ethylsulfanylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine is CCSN1CCC(c2cc(Nc3nccn4c(-c5cnn(C)c5)cnc34)sn2)C1.
What is the InChIKey of 3-(1-ethylsulfanylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
The InChIKey is BKMOLFMAVOJDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8S2/c1-3-28-26-6-4-13(12-26)15-8-17(29-24-15)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-ethylsulfanylpyrrolidin-3-yl)-N-[3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine?
3-(1-ethylsulfanylpyrrolidin-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 426.58 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethylsulfanylpyrrolidin-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 143460905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).