2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane

C20H26N6S — CID 176938421

IUPAC2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane
SMILESCC.Cc1cc(C#N)nc(N2CCN(Sc3ccc4c(c3)CCN4)CC2)n1
InChIInChI=1S/C18H20N6S.C2H6/c1-13-10-15(12-19)22-18(21-13)23-6-8-24(9-7-23)25-16-2-3-17-14(11-16)4-5-20-17;1-2/h2-3,10-11,20H,4-9H2,1H3;1-2H3
InChIKeyJDBLHTOVHWVQNA-UHFFFAOYSA-N
MW382.54 g/mol
LogP3.48
Rot. Bonds3

About 2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane

2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane (PubChem CID 176938421) has the molecular formula C20H26N6S and a molecular weight of 382.54 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane
PubChem CID176938421
Molecular FormulaC20H26N6S
Molecular Weight382.54 g/mol
Exact Mass382.19
IUPAC Name2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane
SMILESCC.Cc1cc(C#N)nc(N2CCN(Sc3ccc4c(c3)CCN4)CC2)n1
InChIInChI=1S/C18H20N6S.C2H6/c1-13-10-15(12-19)22-18(21-13)23-6-8-24(9-7-23)25-16-2-3-17-14(11-16)4-5-20-17;1-2/h2-3,10-11,20H,4-9H2,1H3;1-2H3
InChIKeyJDBLHTOVHWVQNA-UHFFFAOYSA-N
XLogP3.48
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-piperazin-1-ylsulfanyl-2,3-dihydro-1H-indole
CID 176938208
N-[4-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]sulfanylphenyl]-2-[methyl(methylsulfanyl)amino]benzamide;methanamine
CID 176993556
2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 107543240
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110383480
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-(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-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 78845359
2-[4-(4-methoxyphenyl)sulfanylpiperazin-1-yl]-6-methyl-N-pyridin-4-ylpyrimidin-4-amine
CID 145171415
methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 110404220
2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404288
6-methyl-2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107544516
7-[[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methyl]-2,3-dihydro-1H-indole;hydrochloride
CID 120847704

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane?
The IUPAC name of 2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane (CID 176938421) is 2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane.
What is the SMILES notation for 2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane?
The canonical SMILES for 2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane is CC.Cc1cc(C#N)nc(N2CCN(Sc3ccc4c(c3)CCN4)CC2)n1.
What is the InChIKey of 2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane?
The InChIKey is JDBLHTOVHWVQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6S.C2H6/c1-13-10-15(12-19)22-18(21-13)23-6-8-24(9-7-23)25-16-2-3-17-14(11-16)4-5-20-17;1-2/h2-3,10-11,20H,4-9H2,1H3;1-2H3.
What are the key properties of 2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane?
2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane has a molecular weight of 382.54 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1H-indol-5-ylsulfanyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile;ethane is sourced from PubChem (CID 176938421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).