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

C31H40N6OS2 — CID 10167000

IUPAC4-cyclohexyl-5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCCN1CCN(CCCOc2cccc(Nc3nccc(-c4sc(SC)c(C#N)c4C4CCCCC4)n3)c2)CC1
InChIInChI=1S/C31H40N6OS2/c1-3-36-16-18-37(19-17-36)15-8-20-38-25-12-7-11-24(21-25)34-31-33-14-13-27(35-31)29-28(23-9-5-4-6-10-23)26(22-32)30(39-2)40-29/h7,11-14,21,23H,3-6,8-10,15-20H2,1-2H3,(H,33,34,35)
InChIKeyGBWPUPJGXMPNRE-UHFFFAOYSA-N
MW576.84 g/mol
LogP7.00
Rot. Bonds11

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

4-cyclohexyl-5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 10167000) has the molecular formula C31H40N6OS2 and a molecular weight of 576.84 g/mol. Its IUPAC name is 4-cyclohexyl-5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
PubChem CID10167000
Molecular FormulaC31H40N6OS2
Molecular Weight576.84 g/mol
Exact Mass576.27
IUPAC Name4-cyclohexyl-5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCCN1CCN(CCCOc2cccc(Nc3nccc(-c4sc(SC)c(C#N)c4C4CCCCC4)n3)c2)CC1
InChIInChI=1S/C31H40N6OS2/c1-3-36-16-18-37(19-17-36)15-8-20-38-25-12-7-11-24(21-25)34-31-33-14-13-27(35-31)29-28(23-9-5-4-6-10-23)26(22-32)30(39-2)40-29/h7,11-14,21,23H,3-6,8-10,15-20H2,1-2H3,(H,33,34,35)
InChIKeyGBWPUPJGXMPNRE-UHFFFAOYSA-N
XLogP7.00
TPSA77.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.84
LogP ≤ 57.00
H-Bond Donors ≤ 51
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-(benzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9925060
N-(3-methoxyphenyl)-4-thiophen-3-ylpyrimidin-2-amine
CID 14347056
N-(3-methoxyphenyl)-4-(3-methylthiophen-2-yl)pyrimidin-2-amine
CID 14347147
4-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 168284970
N-(3-methoxyphenyl)-6-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46345902
4-methyl-N'-[4-[4-methyl-2-(4-octoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]piperazine-1-carboximidamide
CID 145956021
N'-[4-[2-(4-heptoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-4-methylpiperazine-1-carboximidamide
CID 145956767
4-(4,5-dimethyl-1,3-thiazol-2-yl)-N-[3-[3-(4-methylpiperazin-1-yl)propoxy]-5-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 58974816
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
N-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)phenyl]-4-(5-cyclopropyloxy-4-methylsulfanylthiophen-2-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 168889738

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 4-cyclohexyl-5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile (CID 10167000) is 4-cyclohexyl-5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 4-cyclohexyl-5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile is CCN1CCN(CCCOc2cccc(Nc3nccc(-c4sc(SC)c(C#N)c4C4CCCCC4)n3)c2)CC1.
What is the InChIKey of 4-cyclohexyl-5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is GBWPUPJGXMPNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N6OS2/c1-3-36-16-18-37(19-17-36)15-8-20-38-25-12-7-11-24(21-25)34-31-33-14-13-27(35-31)29-28(23-9-5-4-6-10-23)26(22-32)30(39-2)40-29/h7,11-14,21,23H,3-6,8-10,15-20H2,1-2H3,(H,33,34,35).
What are the key properties of 4-cyclohexyl-5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
4-cyclohexyl-5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 576.84 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-5-[2-[3-[3-(4-ethylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 10167000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).