N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine

C26H32N8OS2 — CID 176993556

IUPACN-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine
SMILESCN.CSN(C)c1ccccc1C(=O)Nc1ccc(SN2CCN(c3nc(C)cc(C#N)n3)CC2)cc1
InChIInChI=1S/C25H27N7OS2.CH5N/c1-18-16-20(17-26)29-25(27-18)31-12-14-32(15-13-31)35-21-10-8-19(9-11-21)28-24(33)22-6-4-5-7-23(22)30(2)34-3;1-2/h4-11,16H,12-15H2,1-3H3,(H,28,33);2H2,1H3
InChIKeyFOMHHZBPHRQTAX-UHFFFAOYSA-N
MW536.73 g/mol
LogP4.03
Rot. Bonds7

About N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine

N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine (PubChem CID 176993556) has the molecular formula C26H32N8OS2 and a molecular weight of 536.73 g/mol. Its IUPAC name is N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine.

Molecular Properties

Compound NameN-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine
PubChem CID176993556
Molecular FormulaC26H32N8OS2
Molecular Weight536.73 g/mol
Exact Mass536.21
IUPAC NameN-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine
SMILESCN.CSN(C)c1ccccc1C(=O)Nc1ccc(SN2CCN(c3nc(C)cc(C#N)n3)CC2)cc1
InChIInChI=1S/C25H27N7OS2.CH5N/c1-18-16-20(17-26)29-25(27-18)31-12-14-32(15-13-31)35-21-10-8-19(9-11-21)28-24(33)22-6-4-5-7-23(22)30(2)34-3;1-2/h4-11,16H,12-15H2,1-3H3,(H,28,33);2H2,1H3
InChIKeyFOMHHZBPHRQTAX-UHFFFAOYSA-N
XLogP4.03
TPSA114.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.73
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[5-cyano-4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide
CID 176993588
[5-[4-[4-[ethyl(methyl)amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfanyl-2,3-dihydroindol-1-yl]-[2-[methyl(methylsulfanyl)amino]phenyl]methanone
CID 176938412
2-(5-formyl-1,5-dihydropyrazol-2-yl)acetic acid;methanol;6-methyl-2-[4-[4-(methylamino)phenyl]sulfanylpiperazin-1-yl]pyrimidine-4-carbonitrile
CID 176993408
2-[methyl(methylsulfanyl)amino]-N-phenylbenzamide
CID 166075223
2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane
CID 176938421
2-[4-[2-(dimethylamino)-2-phenylacetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110613117
2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110618820
2-[methyl(methylsulfinyl)amino]-N-[4-[4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]piperazin-1-yl]sulfanylphenyl]benzamide
CID 176993511
methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 110404220
2-[4-[[1-[1-(3-aminopropyl)-5-(methylsulfanylamino)pyrazole-4-carbonyl]-2,3-dihydroindol-5-yl]sulfanyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 176938420
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110383480
1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 107542961

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine?
The IUPAC name of N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine (CID 176993556) is N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine.
What is the SMILES notation for N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine?
The canonical SMILES for N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine is CN.CSN(C)c1ccccc1C(=O)Nc1ccc(SN2CCN(c3nc(C)cc(C#N)n3)CC2)cc1.
What is the InChIKey of N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine?
The InChIKey is FOMHHZBPHRQTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7OS2.CH5N/c1-18-16-20(17-26)29-25(27-18)31-12-14-32(15-13-31)35-21-10-8-19(9-11-21)28-24(33)22-6-4-5-7-23(22)30(2)34-3;1-2/h4-11,16H,12-15H2,1-3H3,(H,28,33);2H2,1H3.
What are the key properties of N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine?
N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine has a molecular weight of 536.73 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine is sourced from PubChem (CID 176993556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).