4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile

C28H35N5O2S2 — CID 10187087

IUPAC4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN(C)CCO)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C28H35N5O2S2/c1-33(15-16-34)14-7-17-35-22-11-6-10-21(18-22)31-28-30-13-12-24(32-28)26-25(20-8-4-3-5-9-20)23(19-29)27(36-2)37-26/h6,10-13,18,20,34H,3-5,7-9,14-17H2,1-2H3,(H,30,31,32)
InChIKeyPRTJJMGBNHTSOF-UHFFFAOYSA-N
MW537.76 g/mol
LogP6.28
Rot. Bonds12

About 4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile

4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 10187087) has the molecular formula C28H35N5O2S2 and a molecular weight of 537.76 g/mol. Its IUPAC name is 4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
PubChem CID10187087
Molecular FormulaC28H35N5O2S2
Molecular Weight537.76 g/mol
Exact Mass537.22
IUPAC Name4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN(C)CCO)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C28H35N5O2S2/c1-33(15-16-34)14-7-17-35-22-11-6-10-21(18-22)31-28-30-13-12-24(32-28)26-25(20-8-4-3-5-9-20)23(19-29)27(36-2)37-26/h6,10-13,18,20,34H,3-5,7-9,14-17H2,1-2H3,(H,30,31,32)
InChIKeyPRTJJMGBNHTSOF-UHFFFAOYSA-N
XLogP6.28
TPSA94.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.76
LogP ≤ 56.28
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

N-(3-methoxyphenyl)-4-(3-methylthiophen-2-yl)pyrimidin-2-amine
CID 14347147
N-(3-methoxyphenyl)-6-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46345902
2-[3-[3-[[4-(4,5-Dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl-methylamino]ethanol
CID 58974743
2-[4-[3-[3-[[4-(4,5-Dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]propyl]piperazin-1-yl]ethanol
CID 58974806
4-(2-dimethylamino-4-phenyl-5-thiazolyl)-N-(3-methoxyphenyl)-pyrimidin-2-amine
CID 25266166
5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine
CID 10231424
5-(2-Anilinopyrimidin-4-yl)-2-ethoxy-4-[4-(trifluoromethyl)phenyl]thiophene-3-carbonitrile
CID 10276698
4-Cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 10120116
4-Cyclohexyl-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
CID 10121314
4-Cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 10143946
4-Cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
CID 10144415
4-Cyclohexyl-5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
CID 10167000

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile (CID 10187087) is 4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile is CSc1sc(-c2ccnc(Nc3cccc(OCCCN(C)CCO)c3)n2)c(C2CCCCC2)c1C#N.
What is the InChIKey of 4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is PRTJJMGBNHTSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S2/c1-33(15-16-34)14-7-17-35-22-11-6-10-21(18-22)31-28-30-13-12-24(32-28)26-25(20-8-4-3-5-9-20)23(19-29)27(36-2)37-26/h6,10-13,18,20,34H,3-5,7-9,14-17H2,1-2H3,(H,30,31,32).
What are the key properties of 4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 537.76 g/mol, XLogP of 6.28, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-5-[2-[3-[3-[2-hydroxyethyl(methyl)amino]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 10187087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).