3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C26H29ClN10O4S — CID 58447567

IUPAC3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCC(NS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c1)c1ccncc1
InChIInChI=1S/C26H29ClN10O4S/c1-15(16-5-9-30-10-6-16)36-42(40,41)18-4-2-3-17(13-18)24(39)37-11-7-26(8-12-37)14-31-25(35-26)34-23(38)19-21(28)33-22(29)20(27)32-19/h2-6,9-10,13,15,36H,7-8,11-12,14H2,1H3,(H4,28,29,33)(H2,31,34,35,38)
InChIKeyNKEHXAPJVJSEJA-UHFFFAOYSA-N
MW613.10 g/mol
LogP1.09
Rot. Bonds6

About 3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 58447567) has the molecular formula C26H29ClN10O4S and a molecular weight of 613.10 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID58447567
Molecular FormulaC26H29ClN10O4S
Molecular Weight613.10 g/mol
Exact Mass612.18
IUPAC Name3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCC(NS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c1)c1ccncc1
InChIInChI=1S/C26H29ClN10O4S/c1-15(16-5-9-30-10-6-16)36-42(40,41)18-4-2-3-17(13-18)24(39)37-11-7-26(8-12-37)14-31-25(35-26)34-23(38)19-21(28)33-22(29)20(27)32-19/h2-6,9-10,13,15,36H,7-8,11-12,14H2,1H3,(H4,28,29,33)(H2,31,34,35,38)
InChIKeyNKEHXAPJVJSEJA-UHFFFAOYSA-N
XLogP1.09
TPSA210.68 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.10
LogP ≤ 51.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 58447567) is 3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is CC(NS(=O)(=O)c1cccc(C(=O)N2CCC3(CC2)CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N3)c1)c1ccncc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is NKEHXAPJVJSEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN10O4S/c1-15(16-5-9-30-10-6-16)36-42(40,41)18-4-2-3-17(13-18)24(39)37-11-7-26(8-12-37)14-31-25(35-26)34-23(38)19-21(28)33-22(29)20(27)32-19/h2-6,9-10,13,15,36H,7-8,11-12,14H2,1H3,(H4,28,29,33)(H2,31,34,35,38).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 613.10 g/mol, XLogP of 1.09, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[3-(1-pyridin-4-ylethylsulfamoyl)benzoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 58447567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).