[5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine

C14H18N4O2S — CID 123353726

IUPAC[5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine
SMILESCC(C)=CC=C(C)S(=O)(=O)n1ccc2nc(CN)cnc21
InChIInChI=1S/C14H18N4O2S/c1-10(2)4-5-11(3)21(19,20)18-7-6-13-14(18)16-9-12(8-15)17-13/h4-7,9H,8,15H2,1-3H3
InChIKeyLAZAQCNPBUADLE-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.94
Rot. Bonds4

About [5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine

[5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine (PubChem CID 123353726) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is [5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine.

Molecular Properties

Compound Name[5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine
PubChem CID123353726
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name[5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine
SMILESCC(C)=CC=C(C)S(=O)(=O)n1ccc2nc(CN)cnc21
InChIInChI=1S/C14H18N4O2S/c1-10(2)4-5-11(3)21(19,20)18-7-6-13-14(18)16-9-12(8-15)17-13/h4-7,9H,8,15H2,1-3H3
InChIKeyLAZAQCNPBUADLE-UHFFFAOYSA-N
XLogP1.94
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine?
The IUPAC name of [5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine (CID 123353726) is [5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine.
What is the SMILES notation for [5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine?
The canonical SMILES for [5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine is CC(C)=CC=C(C)S(=O)(=O)n1ccc2nc(CN)cnc21.
What is the InChIKey of [5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine?
The InChIKey is LAZAQCNPBUADLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-10(2)4-5-11(3)21(19,20)18-7-6-13-14(18)16-9-12(8-15)17-13/h4-7,9H,8,15H2,1-3H3.
What are the key properties of [5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine?
[5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine has a molecular weight of 306.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-methylhexa-2,4-dien-2-ylsulfonyl)pyrrolo[2,3-b]pyrazin-2-yl]methanamine is sourced from PubChem (CID 123353726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).