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

C31H39N5O2S2 — CID 10188373

IUPAC4-cyclohexyl-5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCC(CO)CC4)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C31H39N5O2S2/c1-39-30-26(20-32)28(23-7-3-2-4-8-23)29(40-30)27-11-14-33-31(35-27)34-24-9-5-10-25(19-24)38-18-6-15-36-16-12-22(21-37)13-17-36/h5,9-11,14,19,22-23,37H,2-4,6-8,12-13,15-18,21H2,1H3,(H,33,34,35)
InChIKeyXTOVCSNLHIGWEP-UHFFFAOYSA-N
MW577.82 g/mol
LogP7.06
Rot. Bonds11

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

4-cyclohexyl-5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 10188373) has the molecular formula C31H39N5O2S2 and a molecular weight of 577.82 g/mol. Its IUPAC name is 4-cyclohexyl-5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
PubChem CID10188373
Molecular FormulaC31H39N5O2S2
Molecular Weight577.82 g/mol
Exact Mass577.25
IUPAC Name4-cyclohexyl-5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCC(CO)CC4)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C31H39N5O2S2/c1-39-30-26(20-32)28(23-7-3-2-4-8-23)29(40-30)27-11-14-33-31(35-27)34-24-9-5-10-25(19-24)38-18-6-15-36-16-12-22(21-37)13-17-36/h5,9-11,14,19,22-23,37H,2-4,6-8,12-13,15-18,21H2,1H3,(H,33,34,35)
InChIKeyXTOVCSNLHIGWEP-UHFFFAOYSA-N
XLogP7.06
TPSA94.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.82
LogP ≤ 57.06
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
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
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(5-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960586
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-hydroxypiperidin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
CID 10144415

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 4-cyclohexyl-5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile (CID 10188373) is 4-cyclohexyl-5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 4-cyclohexyl-5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile is CSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCC(CO)CC4)c3)n2)c(C2CCCCC2)c1C#N.
What is the InChIKey of 4-cyclohexyl-5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is XTOVCSNLHIGWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O2S2/c1-39-30-26(20-32)28(23-7-3-2-4-8-23)29(40-30)27-11-14-33-31(35-27)34-24-9-5-10-25(19-24)38-18-6-15-36-16-12-22(21-37)13-17-36/h5,9-11,14,19,22-23,37H,2-4,6-8,12-13,15-18,21H2,1H3,(H,33,34,35).
What are the key properties of 4-cyclohexyl-5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
4-cyclohexyl-5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 577.82 g/mol, XLogP of 7.06, 11 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-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 10188373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).