3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

C27H26ClN9O3S — CID 130461329

IUPAC3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cn(S(=O)c5ccccc5)c5ccccc45)CC3)N2)nc1Cl
InChIInChI=1S/C27H26ClN9O3S/c28-21-23(30)33-22(29)20(32-21)24(38)34-26-31-15-27(35-26)10-12-36(13-11-27)25(39)18-14-37(19-9-5-4-8-17(18)19)41(40)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2,(H4,29,30,33)(H2,31,34,35,38)
InChIKeyNJMCIVAIUGKYLM-UHFFFAOYSA-N
MW592.09 g/mol
LogP2.18
Rot. Bonds4

About 3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide

3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (PubChem CID 130461329) has the molecular formula C27H26ClN9O3S and a molecular weight of 592.09 g/mol. Its IUPAC name is 3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
PubChem CID130461329
Molecular FormulaC27H26ClN9O3S
Molecular Weight592.09 g/mol
Exact Mass591.16
IUPAC Name3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cn(S(=O)c5ccccc5)c5ccccc45)CC3)N2)nc1Cl
InChIInChI=1S/C27H26ClN9O3S/c28-21-23(30)33-22(29)20(32-21)24(38)34-26-31-15-27(35-26)10-12-36(13-11-27)25(39)18-14-37(19-9-5-4-8-17(18)19)41(40)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2,(H4,29,30,33)(H2,31,34,35,38)
InChIKeyNJMCIVAIUGKYLM-UHFFFAOYSA-N
XLogP2.18
TPSA173.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.09
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide (CID 130461329) is 3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)c4cn(S(=O)c5ccccc5)c5ccccc45)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
The InChIKey is NJMCIVAIUGKYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN9O3S/c28-21-23(30)33-22(29)20(32-21)24(38)34-26-31-15-27(35-26)10-12-36(13-11-27)25(39)18-14-37(19-9-5-4-8-17(18)19)41(40)16-6-2-1-3-7-16/h1-9,14H,10-13,15H2,(H4,29,30,33)(H2,31,34,35,38).
What are the key properties of 3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide?
3,5-diamino-N-[8-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide has a molecular weight of 592.09 g/mol, XLogP of 2.18, 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-[1-(benzenesulfinyl)indole-3-carbonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]-6-chloropyrazine-2-carboxamide is sourced from PubChem (CID 130461329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).