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

C31H40N6O2S2 — CID 10121314

IUPAC4-cyclohexyl-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCN(CCO)CC4)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C31H40N6O2S2/c1-40-30-26(22-32)28(23-7-3-2-4-8-23)29(41-30)27-11-12-33-31(35-27)34-24-9-5-10-25(21-24)39-20-6-13-36-14-16-37(17-15-36)18-19-38/h5,9-12,21,23,38H,2-4,6-8,13-20H2,1H3,(H,33,34,35)
InChIKeyAZUIDHUNLWYRHG-UHFFFAOYSA-N
MW592.84 g/mol
LogP5.97
Rot. Bonds12

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

4-cyclohexyl-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 10121314) has the molecular formula C31H40N6O2S2 and a molecular weight of 592.84 g/mol. Its IUPAC name is 4-cyclohexyl-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
PubChem CID10121314
Molecular FormulaC31H40N6O2S2
Molecular Weight592.84 g/mol
Exact Mass592.27
IUPAC Name4-cyclohexyl-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCN(CCO)CC4)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C31H40N6O2S2/c1-40-30-26(22-32)28(23-7-3-2-4-8-23)29(41-30)27-11-12-33-31(35-27)34-24-9-5-10-25(21-24)39-20-6-13-36-14-16-37(17-15-36)18-19-38/h5,9-12,21,23,38H,2-4,6-8,13-20H2,1H3,(H,33,34,35)
InChIKeyAZUIDHUNLWYRHG-UHFFFAOYSA-N
XLogP5.97
TPSA97.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.84
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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
2-[4-[2-[3-[[4-(4,5-Dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenoxy]ethyl]piperazin-1-yl]ethanol
CID 58974719
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-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 142702664
4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide
CID 143407611
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-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-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 4-cyclohexyl-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile (CID 10121314) is 4-cyclohexyl-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 4-cyclohexyl-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile is CSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCN(CCO)CC4)c3)n2)c(C2CCCCC2)c1C#N.
What is the InChIKey of 4-cyclohexyl-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is AZUIDHUNLWYRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6O2S2/c1-40-30-26(22-32)28(23-7-3-2-4-8-23)29(41-30)27-11-12-33-31(35-27)34-24-9-5-10-25(21-24)39-20-6-13-36-14-16-37(17-15-36)18-19-38/h5,9-12,21,23,38H,2-4,6-8,13-20H2,1H3,(H,33,34,35).
What are the key properties of 4-cyclohexyl-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
4-cyclohexyl-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 592.84 g/mol, XLogP of 5.97, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 10121314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).