3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C21H25IN8O4S — CID 88895452

IUPAC3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(I)c(N)nc2N)N3)cc1
InChIInChI=1S/C21H25IN8O4S/c1-35(33,34)13-4-2-12(3-5-13)10-14(31)30-8-6-21(7-9-30)11-25-20(29-21)28-19(32)15-17(23)27-18(24)16(22)26-15/h2-5H,6-11H2,1H3,(H4,23,24,27)(H2,25,28,29,32)
InChIKeyLTQOLBGQZWJTAV-UHFFFAOYSA-N
MW612.45 g/mol
LogP-0.06
Rot. Bonds4

About 3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 88895452) has the molecular formula C21H25IN8O4S and a molecular weight of 612.45 g/mol. Its IUPAC name is 3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID88895452
Molecular FormulaC21H25IN8O4S
Molecular Weight612.45 g/mol
Exact Mass612.08
IUPAC Name3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(I)c(N)nc2N)N3)cc1
InChIInChI=1S/C21H25IN8O4S/c1-35(33,34)13-4-2-12(3-5-13)10-14(31)30-8-6-21(7-9-30)11-25-20(29-21)28-19(32)15-17(23)27-18(24)16(22)26-15/h2-5H,6-11H2,1H3,(H4,23,24,27)(H2,25,28,29,32)
InChIKeyLTQOLBGQZWJTAV-UHFFFAOYSA-N
XLogP-0.06
TPSA185.76 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.45
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 88895452) is 3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is CS(=O)(=O)c1ccc(CC(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(I)c(N)nc2N)N3)cc1.
What is the InChIKey of 3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is LTQOLBGQZWJTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25IN8O4S/c1-35(33,34)13-4-2-12(3-5-13)10-14(31)30-8-6-21(7-9-30)11-25-20(29-21)28-19(32)15-17(23)27-18(24)16(22)26-15/h2-5H,6-11H2,1H3,(H4,23,24,27)(H2,25,28,29,32).
What are the key properties of 3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 612.45 g/mol, XLogP of -0.06, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-iodo-N-[8-[2-(4-methylsulfonylphenyl)acetyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 88895452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).