4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide

C25H29N7O2S — CID 159387139

IUPAC4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCCCC2)cc1
InChIInChI=1S/C25H29N7O2S/c1-32(2)35(33,34)21-10-8-19(9-11-21)22-16-30-24(31-25-17-27-20(13-26)15-29-25)12-23(22)28-14-18-6-4-3-5-7-18/h8-12,15-18H,3-7,14H2,1-2H3,(H2,28,29,30,31)
InChIKeyLLQICISXGKJXJB-UHFFFAOYSA-N
MW491.62 g/mol
LogP4.40
Rot. Bonds8

About 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide

4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 159387139) has the molecular formula C25H29N7O2S and a molecular weight of 491.62 g/mol. Its IUPAC name is 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide
PubChem CID159387139
Molecular FormulaC25H29N7O2S
Molecular Weight491.62 g/mol
Exact Mass491.21
IUPAC Name4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCCCC2)cc1
InChIInChI=1S/C25H29N7O2S/c1-32(2)35(33,34)21-10-8-19(9-11-21)22-16-30-24(31-25-17-27-20(13-26)15-29-25)12-23(22)28-14-18-6-4-3-5-7-18/h8-12,15-18H,3-7,14H2,1-2H3,(H2,28,29,30,31)
InChIKeyLLQICISXGKJXJB-UHFFFAOYSA-N
XLogP4.40
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide (CID 159387139) is 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCCCC2)cc1.
What is the InChIKey of 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is LLQICISXGKJXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2S/c1-32(2)35(33,34)21-10-8-19(9-11-21)22-16-30-24(31-25-17-27-20(13-26)15-29-25)12-23(22)28-14-18-6-4-3-5-7-18/h8-12,15-18H,3-7,14H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide?
4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 491.62 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 159387139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).