3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate

C25H34N6O3S2 — CID 160967599

IUPAC3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate
SMILESCSc1nc(CCCO)cn2ccnc12.CSc1nc(CCCOC(=O)C(C)(C)C)cn2ccnc12
InChIInChI=1S/C15H21N3O2S.C10H13N3OS/c1-15(2,3)14(19)20-9-5-6-11-10-18-8-7-16-12(18)13(17-11)21-4;1-15-10-9-11-4-5-13(9)7-8(12-10)3-2-6-14/h7-8,10H,5-6,9H2,1-4H3;4-5,7,14H,2-3,6H2,1H3
InChIKeySXVHGWHSNNUIPK-UHFFFAOYSA-N
MW530.72 g/mol
LogP4.35
Rot. Bonds9

About 3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate

3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate (PubChem CID 160967599) has the molecular formula C25H34N6O3S2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate
PubChem CID160967599
Molecular FormulaC25H34N6O3S2
Molecular Weight530.72 g/mol
Exact Mass530.21
IUPAC Name3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate
SMILESCSc1nc(CCCO)cn2ccnc12.CSc1nc(CCCOC(=O)C(C)(C)C)cn2ccnc12
InChIInChI=1S/C15H21N3O2S.C10H13N3OS/c1-15(2,3)14(19)20-9-5-6-11-10-18-8-7-16-12(18)13(17-11)21-4;1-15-10-9-11-4-5-13(9)7-8(12-10)3-2-6-14/h7-8,10H,5-6,9H2,1-4H3;4-5,7,14H,2-3,6H2,1H3
InChIKeySXVHGWHSNNUIPK-UHFFFAOYSA-N
XLogP4.35
TPSA106.91 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate (CID 160967599) is 3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate is CSc1nc(CCCO)cn2ccnc12.CSc1nc(CCCOC(=O)C(C)(C)C)cn2ccnc12.
What is the InChIKey of 3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate?
The InChIKey is SXVHGWHSNNUIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S.C10H13N3OS/c1-15(2,3)14(19)20-9-5-6-11-10-18-8-7-16-12(18)13(17-11)21-4;1-15-10-9-11-4-5-13(9)7-8(12-10)3-2-6-14/h7-8,10H,5-6,9H2,1-4H3;4-5,7,14H,2-3,6H2,1H3.
What are the key properties of 3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate?
3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate has a molecular weight of 530.72 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propan-1-ol;3-(8-methylsulfanylimidazo[1,2-a]pyrazin-6-yl)propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 160967599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).