2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile

C35H34N6OS2 — CID 23544443

IUPAC2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCNCC4)c3)n2)c(-c2cccc(-c3ccccc3)c2)c1C#N
InChIInChI=1S/C35H34N6OS2/c1-43-34-30(24-36)32(27-11-5-10-26(22-27)25-8-3-2-4-9-25)33(44-34)31-14-15-38-35(40-31)39-28-12-6-13-29(23-28)42-21-7-18-41-19-16-37-17-20-41/h2-6,8-15,22-23,37H,7,16-21H2,1H3,(H,38,39,40)
InChIKeyVSVATIYQYNCPOQ-UHFFFAOYSA-N
MW618.83 g/mol
LogP7.55
Rot. Bonds11

About 2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile

2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (PubChem CID 23544443) has the molecular formula C35H34N6OS2 and a molecular weight of 618.83 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
PubChem CID23544443
Molecular FormulaC35H34N6OS2
Molecular Weight618.83 g/mol
Exact Mass618.22
IUPAC Name2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCNCC4)c3)n2)c(-c2cccc(-c3ccccc3)c2)c1C#N
InChIInChI=1S/C35H34N6OS2/c1-43-34-30(24-36)32(27-11-5-10-26(22-27)25-8-3-2-4-9-25)33(44-34)31-14-15-38-35(40-31)39-28-12-6-13-29(23-28)42-21-7-18-41-19-16-37-17-20-41/h2-6,8-15,22-23,37H,7,16-21H2,1H3,(H,38,39,40)
InChIKeyVSVATIYQYNCPOQ-UHFFFAOYSA-N
XLogP7.55
TPSA86.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.83
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile
CID 23544457
5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 10282225
4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 10302143
2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile
CID 23544424
5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile
CID 59067837
5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 162093759
4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine
CID 71104604
N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide
CID 23544551
S-[4-(4-cyano-5-methylsulfanyl-3-phenylthiophen-2-yl)pyrimidin-2-yl] 2-anilinoethanethioate
CID 2821178
2-[4-[3-[3-[[4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol
CID 71104515
5-[2-[3-[3-(dimethylamino)propoxy]anilino]-5-methylpyrimidin-4-yl]-2-methylsulfanyl-4-pyridin-3-ylthiophene-3-carbonitrile;ethane
CID 142179976
3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile
CID 10138422

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (CID 23544443) is 2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is CSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCNCC4)c3)n2)c(-c2cccc(-c3ccccc3)c2)c1C#N.
What is the InChIKey of 2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
The InChIKey is VSVATIYQYNCPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N6OS2/c1-43-34-30(24-36)32(27-11-5-10-26(22-27)25-8-3-2-4-9-25)33(44-34)31-14-15-38-35(40-31)39-28-12-6-13-29(23-28)42-21-7-18-41-19-16-37-17-20-41/h2-6,8-15,22-23,37H,7,16-21H2,1H3,(H,38,39,40).
What are the key properties of 2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile has a molecular weight of 618.83 g/mol, XLogP of 7.55, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 23544443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).