3,5-diamino-6-chloro-N-[8-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C25H25ClN10O3S — CID 59334198

IUPAC3,5-diamino-6-chloro-N-[8-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(S(=O)(=O)c4ccc5nc(-c6ccccc6)[nH]c5c4)CC3)N2)nc1Cl
InChIInChI=1S/C25H25ClN10O3S/c26-19-21(28)33-20(27)18(32-19)23(37)34-24-29-13-25(35-24)8-10-36(11-9-25)40(38,39)15-6-7-16-17(12-15)31-22(30-16)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,30,31)(H4,27,28,33)(H2,29,34,35,37)
InChIKeyLZGZREUNAZQXJC-UHFFFAOYSA-N
MW581.06 g/mol
LogP1.75
Rot. Bonds4

About 3,5-diamino-6-chloro-N-[8-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 59334198) has the molecular formula C25H25ClN10O3S and a molecular weight of 581.06 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID59334198
Molecular FormulaC25H25ClN10O3S
Molecular Weight581.06 g/mol
Exact Mass580.15
IUPAC Name3,5-diamino-6-chloro-N-[8-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(S(=O)(=O)c4ccc5nc(-c6ccccc6)[nH]c5c4)CC3)N2)nc1Cl
InChIInChI=1S/C25H25ClN10O3S/c26-19-21(28)33-20(27)18(32-19)23(37)34-24-29-13-25(35-24)8-10-36(11-9-25)40(38,39)15-6-7-16-17(12-15)31-22(30-16)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,30,31)(H4,27,28,33)(H2,29,34,35,37)
InChIKeyLZGZREUNAZQXJC-UHFFFAOYSA-N
XLogP1.75
TPSA197.37 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.06
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-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-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 59334198) is 3,5-diamino-6-chloro-N-[8-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-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-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-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-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(S(=O)(=O)c4ccc5nc(-c6ccccc6)[nH]c5c4)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is LZGZREUNAZQXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN10O3S/c26-19-21(28)33-20(27)18(32-19)23(37)34-24-29-13-25(35-24)8-10-36(11-9-25)40(38,39)15-6-7-16-17(12-15)31-22(30-16)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,30,31)(H4,27,28,33)(H2,29,34,35,37).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 581.06 g/mol, XLogP of 1.75, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[(2-phenyl-3H-benzimidazol-5-yl)sulfonyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 59334198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).