4-cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile

C30H37N5O2S2 — CID 10144415

IUPAC4-cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCC(O)CC4)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C30H37N5O2S2/c1-38-29-25(20-31)27(21-7-3-2-4-8-21)28(39-29)26-11-14-32-30(34-26)33-22-9-5-10-24(19-22)37-18-6-15-35-16-12-23(36)13-17-35/h5,9-11,14,19,21,23,36H,2-4,6-8,12-13,15-18H2,1H3,(H,32,33,34)
InChIKeyYUQAWFQSZJAHDK-UHFFFAOYSA-N
MW563.79 g/mol
LogP6.82
Rot. Bonds10

About 4-cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile

4-cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 10144415) has the molecular formula C30H37N5O2S2 and a molecular weight of 563.79 g/mol. Its IUPAC name is 4-cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
PubChem CID10144415
Molecular FormulaC30H37N5O2S2
Molecular Weight563.79 g/mol
Exact Mass563.24
IUPAC Name4-cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCC(O)CC4)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C30H37N5O2S2/c1-38-29-25(20-31)27(21-7-3-2-4-8-21)28(39-29)26-11-14-32-30(34-26)33-22-9-5-10-24(19-22)37-18-6-15-35-16-12-23(36)13-17-35/h5,9-11,14,19,21,23,36H,2-4,6-8,12-13,15-18H2,1H3,(H,32,33,34)
InChIKeyYUQAWFQSZJAHDK-UHFFFAOYSA-N
XLogP6.82
TPSA94.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.79
LogP ≤ 56.82
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)-6-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46345902
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 142702663
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 142702664
N-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570050
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960595
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-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
CID 10167000
4-Cyclohexyl-5-[2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
CID 10186781

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 4-cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile (CID 10144415) is 4-cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 4-cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile is CSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCC(O)CC4)c3)n2)c(C2CCCCC2)c1C#N.
What is the InChIKey of 4-cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is YUQAWFQSZJAHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O2S2/c1-38-29-25(20-31)27(21-7-3-2-4-8-21)28(39-29)26-11-14-32-30(34-26)33-22-9-5-10-24(19-22)37-18-6-15-35-16-12-23(36)13-17-35/h5,9-11,14,19,21,23,36H,2-4,6-8,12-13,15-18H2,1H3,(H,32,33,34).
What are the key properties of 4-cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
4-cyclohexyl-5-[2-[3-[3-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 563.79 g/mol, XLogP of 6.82, 10 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-(4-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 10144415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).