ethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile

C25H31N7O2S — CID 143784516

IUPACethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESCC.CS(=O)(=O)c1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCNCC2)cc1
InChIInChI=1S/C23H25N7O2S.C2H6/c1-33(31,32)19-4-2-17(3-5-19)20-14-29-22(30-23-15-26-18(11-24)13-28-23)10-21(20)27-12-16-6-8-25-9-7-16;1-2/h2-5,10,13-16,25H,6-9,12H2,1H3,(H2,27,28,29,30);1-2H3
InChIKeyULSNDBMOUANBEO-UHFFFAOYSA-N
MW493.64 g/mol
LogP4.00
Rot. Bonds7

About ethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile

ethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile (PubChem CID 143784516) has the molecular formula C25H31N7O2S and a molecular weight of 493.64 g/mol. Its IUPAC name is ethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile.

Molecular Properties

Compound Nameethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
PubChem CID143784516
Molecular FormulaC25H31N7O2S
Molecular Weight493.64 g/mol
Exact Mass493.23
IUPAC Nameethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
SMILESCC.CS(=O)(=O)c1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCNCC2)cc1
InChIInChI=1S/C23H25N7O2S.C2H6/c1-33(31,32)19-4-2-17(3-5-19)20-14-29-22(30-23-15-26-18(11-24)13-28-23)10-21(20)27-12-16-6-8-25-9-7-16;1-2/h2-5,10,13-16,25H,6-9,12H2,1H3,(H2,27,28,29,30);1-2H3
InChIKeyULSNDBMOUANBEO-UHFFFAOYSA-N
XLogP4.00
TPSA132.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.64
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

ethane;5-[[5-(3-fluorophenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 143784500
4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(cyclohexylmethylamino)-3-pyridinyl]-N,N-dimethylbenzenesulfonamide
CID 159387139
5-[[4-(piperidin-4-ylmethylamino)-5-(3-sulfanylphenyl)-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 70669554
N-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]acetamide
CID 42610172
5-[[4-(cyclohexylmethylamino)-5-[4-(2-hydroxyethoxy)phenyl]-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 147488652
tert-butyl 4-[[[2-[(5-cyanopyrazin-2-yl)amino]-5-(4-methylphenyl)-4-pyridinyl]amino]methyl]piperidine-1-carboxylate
CID 143784518
6-[(5-cyanopyrazin-2-yl)amino]-N-(2-methoxyethyl)-4-(piperidin-4-ylmethylamino)pyridine-3-carboxamide
CID 59613342
5-[[6-bromo-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155595069
5-[[5-(3-hydroxy-3-methylbut-1-ynyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile
CID 59613386
5-[[6-(3-hydroxy-3-methylbut-1-ynyl)-5-(piperidin-4-ylmethylamino)pyridazin-3-yl]amino]pyrazine-2-carbonitrile
CID 155594895
6-[(5-cyanopyrazin-2-yl)amino]-N-[(3E)-2-methoxyhexa-1,3,5-trien-3-yl]-4-(piperidin-4-ylmethylamino)pyridine-3-carboxamide
CID 143784615
5-[[5-(piperidin-4-ylmethylamino)-6-(trifluoromethyl)pyridazin-3-yl]amino]pyrazine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 175303051

Frequently Asked Questions

What is the IUPAC name of ethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The IUPAC name of ethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile (CID 143784516) is ethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile.
What is the SMILES notation for ethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The canonical SMILES for ethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile is CC.CS(=O)(=O)c1ccc(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCNCC2)cc1.
What is the InChIKey of ethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
The InChIKey is ULSNDBMOUANBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S.C2H6/c1-33(31,32)19-4-2-17(3-5-19)20-14-29-22(30-23-15-26-18(11-24)13-28-23)10-21(20)27-12-16-6-8-25-9-7-16;1-2/h2-5,10,13-16,25H,6-9,12H2,1H3,(H2,27,28,29,30);1-2H3.
What are the key properties of ethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile?
ethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile has a molecular weight of 493.64 g/mol, XLogP of 4.00, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[[5-(4-methylsulfonylphenyl)-4-(piperidin-4-ylmethylamino)-2-pyridinyl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 143784516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).