3,5-diamino-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide

C21H28IN9O4S — CID 88901675

IUPAC3,5-diamino-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide
SMILESCC1=C(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(I)c(N)nc2N)N3)C=C(S(=O)(=O)N(C)C)C1
InChIInChI=1S/C21H28IN9O4S/c1-11-8-12(36(34,35)30(2)3)9-13(11)19(33)31-6-4-21(5-7-31)10-25-20(29-21)28-18(32)14-16(23)27-17(24)15(22)26-14/h9H,4-8,10H2,1-3H3,(H4,23,24,27)(H2,25,28,29,32)
InChIKeyDIUWSRDCLUIVAE-UHFFFAOYSA-N
MW629.49 g/mol
LogP-0.21
Rot. Bonds4

About 3,5-diamino-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide

3,5-diamino-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide (PubChem CID 88901675) has the molecular formula C21H28IN9O4S and a molecular weight of 629.49 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide
PubChem CID88901675
Molecular FormulaC21H28IN9O4S
Molecular Weight629.49 g/mol
Exact Mass629.10
IUPAC Name3,5-diamino-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide
SMILESCC1=C(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(I)c(N)nc2N)N3)C=C(S(=O)(=O)N(C)C)C1
InChIInChI=1S/C21H28IN9O4S/c1-11-8-12(36(34,35)30(2)3)9-13(11)19(33)31-6-4-21(5-7-31)10-25-20(29-21)28-18(32)14-16(23)27-17(24)15(22)26-14/h9H,4-8,10H2,1-3H3,(H4,23,24,27)(H2,25,28,29,32)
InChIKeyDIUWSRDCLUIVAE-UHFFFAOYSA-N
XLogP-0.21
TPSA189.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.49
LogP ≤ 5-0.21
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-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide (CID 88901675) is 3,5-diamino-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide is CC1=C(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(I)c(N)nc2N)N3)C=C(S(=O)(=O)N(C)C)C1.
What is the InChIKey of 3,5-diamino-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?
The InChIKey is DIUWSRDCLUIVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28IN9O4S/c1-11-8-12(36(34,35)30(2)3)9-13(11)19(33)31-6-4-21(5-7-31)10-25-20(29-21)28-18(32)14-16(23)27-17(24)15(22)26-14/h9H,4-8,10H2,1-3H3,(H4,23,24,27)(H2,25,28,29,32).
What are the key properties of 3,5-diamino-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide?
3,5-diamino-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide has a molecular weight of 629.49 g/mol, XLogP of -0.21, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-[8-[4-(dimethylsulfamoyl)-2-methylcyclopenta-1,4-diene-1-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-iodopyrazine-2-carboxamide is sourced from PubChem (CID 88901675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).