3,5-diamino-N-(8-benzylsulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)-6-iodopyrazine-2-carboxamide

C19H23IN8O3S — CID 89065394

IUPAC3,5-diamino-N-(8-benzylsulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)-6-iodopyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)N2)nc1I
InChIInChI=1S/C19H23IN8O3S/c20-14-16(22)25-15(21)13(24-14)17(29)26-18-23-11-19(27-18)6-8-28(9-7-19)32(30,31)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H4,21,22,25)(H2,23,26,27,29)
InChIKeyKKBVZRQYHNOIDG-UHFFFAOYSA-N
MW570.42 g/mol
LogP0.30
Rot. Bonds4

About 3,5-diamino-N-(8-benzylsulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)-6-iodopyrazine-2-carboxamide

3,5-diamino-N-(8-benzylsulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)-6-iodopyrazine-2-carboxamide (PubChem CID 89065394) has the molecular formula C19H23IN8O3S and a molecular weight of 570.42 g/mol. Its IUPAC name is 3,5-diamino-N-(8-benzylsulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)-6-iodopyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-(8-benzylsulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)-6-iodopyrazine-2-carboxamide
PubChem CID89065394
Molecular FormulaC19H23IN8O3S
Molecular Weight570.42 g/mol
Exact Mass570.07
IUPAC Name3,5-diamino-N-(8-benzylsulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)-6-iodopyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)N2)nc1I
InChIInChI=1S/C19H23IN8O3S/c20-14-16(22)25-15(21)13(24-14)17(29)26-18-23-11-19(27-18)6-8-28(9-7-19)32(30,31)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H4,21,22,25)(H2,23,26,27,29)
InChIKeyKKBVZRQYHNOIDG-UHFFFAOYSA-N
XLogP0.30
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.42
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-benzylsulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)-6-iodopyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-(8-benzylsulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)-6-iodopyrazine-2-carboxamide (CID 89065394) is 3,5-diamino-N-(8-benzylsulfonyl-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-benzylsulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)-6-iodopyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-(8-benzylsulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)-6-iodopyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(S(=O)(=O)Cc4ccccc4)CC3)N2)nc1I.
What is the InChIKey of 3,5-diamino-N-(8-benzylsulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)-6-iodopyrazine-2-carboxamide?
The InChIKey is KKBVZRQYHNOIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN8O3S/c20-14-16(22)25-15(21)13(24-14)17(29)26-18-23-11-19(27-18)6-8-28(9-7-19)32(30,31)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H4,21,22,25)(H2,23,26,27,29).
What are the key properties of 3,5-diamino-N-(8-benzylsulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)-6-iodopyrazine-2-carboxamide?
3,5-diamino-N-(8-benzylsulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)-6-iodopyrazine-2-carboxamide has a molecular weight of 570.42 g/mol, XLogP of 0.30, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-(8-benzylsulfonyl-1,3,8-triazaspiro[4.5]dec-2-en-2-yl)-6-iodopyrazine-2-carboxamide is sourced from PubChem (CID 89065394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).