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

C28H30N6OS2 — CID 10186781

IUPAC4-cyclohexyl-5-[2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCn4ccnc4)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C28H30N6OS2/c1-36-27-23(18-29)25(20-7-3-2-4-8-20)26(37-27)24-11-12-31-28(33-24)32-21-9-5-10-22(17-21)35-16-6-14-34-15-13-30-19-34/h5,9-13,15,17,19-20H,2-4,6-8,14,16H2,1H3,(H,31,32,33)
InChIKeyCWQCBTWLIOIHGX-UHFFFAOYSA-N
MW530.72 g/mol
LogP7.26
Rot. Bonds10

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

4-cyclohexyl-5-[2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 10186781) has the molecular formula C28H30N6OS2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 4-cyclohexyl-5-[2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-5-[2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
PubChem CID10186781
Molecular FormulaC28H30N6OS2
Molecular Weight530.72 g/mol
Exact Mass530.19
IUPAC Name4-cyclohexyl-5-[2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCn4ccnc4)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C28H30N6OS2/c1-36-27-23(18-29)25(20-7-3-2-4-8-20)26(37-27)24-11-12-31-28(33-24)32-21-9-5-10-22(17-21)35-16-6-14-34-15-13-30-19-34/h5,9-13,15,17,19-20H,2-4,6-8,14,16H2,1H3,(H,31,32,33)
InChIKeyCWQCBTWLIOIHGX-UHFFFAOYSA-N
XLogP7.26
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 57.26
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-[2-(1H-imidazol-1-yl)ethoxy]phenyl]-4-(2-thienyl)-2-pyrimidinamine
CID 9820417
N-(3-(benzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9925060
1-(4-Phenoxyphenyl)-3-thiophen-3-yl-imidazo[1,5-a]pyrazin-8-ylamine
CID 57960946
4-(1-benzothiophen-2-yl)-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 168284970
3-(4-(2-(4-Cyanophenylamino)-5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yloxy)-3,5-dimethylphenyl)thiophene-2-carbonitrile
CID 57747407
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
N-[3-(cyclohexylmethoxy)phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 9947338
5-methyl-N-(3-phenylmethoxyphenyl)-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 9969652
N-[3-[(2-aminophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10110001
4-Cyclohexyl-2-methylsulfanyl-5-[2-[3-[3-(1,3-thiazolidin-3-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 10120116

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-5-[2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 4-cyclohexyl-5-[2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile (CID 10186781) is 4-cyclohexyl-5-[2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-5-[2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 4-cyclohexyl-5-[2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile is CSc1sc(-c2ccnc(Nc3cccc(OCCCn4ccnc4)c3)n2)c(C2CCCCC2)c1C#N.
What is the InChIKey of 4-cyclohexyl-5-[2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is CWQCBTWLIOIHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6OS2/c1-36-27-23(18-29)25(20-7-3-2-4-8-20)26(37-27)24-11-12-31-28(33-24)32-21-9-5-10-22(17-21)35-16-6-14-34-15-13-30-19-34/h5,9-13,15,17,19-20H,2-4,6-8,14,16H2,1H3,(H,31,32,33).
What are the key properties of 4-cyclohexyl-5-[2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
4-cyclohexyl-5-[2-[3-(3-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 530.72 g/mol, XLogP of 7.26, 10 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-imidazol-1-ylpropoxy)anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 10186781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).