4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile

C29H35N5OS3 — CID 10209922

IUPAC4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCSCC4)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C29H35N5OS3/c1-36-28-24(20-30)26(21-7-3-2-4-8-21)27(38-28)25-11-12-31-29(33-25)32-22-9-5-10-23(19-22)35-16-6-13-34-14-17-37-18-15-34/h5,9-12,19,21H,2-4,6-8,13-18H2,1H3,(H,31,32,33)
InChIKeyNUOGGYHEFBODTD-UHFFFAOYSA-N
MW565.83 g/mol
LogP7.41
Rot. Bonds10

About 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile

4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (PubChem CID 10209922) has the molecular formula C29H35N5OS3 and a molecular weight of 565.83 g/mol. Its IUPAC name is 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
PubChem CID10209922
Molecular FormulaC29H35N5OS3
Molecular Weight565.83 g/mol
Exact Mass565.20
IUPAC Name4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCSCC4)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C29H35N5OS3/c1-36-28-24(20-30)26(21-7-3-2-4-8-21)27(38-28)25-11-12-31-29(33-25)32-22-9-5-10-23(19-22)35-16-6-13-34-14-17-37-18-15-34/h5,9-12,19,21H,2-4,6-8,13-18H2,1H3,(H,31,32,33)
InChIKeyNUOGGYHEFBODTD-UHFFFAOYSA-N
XLogP7.41
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.83
LogP ≤ 57.41
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)-5H-thiochromeno[4,3-d]pyrimidin-2-amine
CID 59262747
4-[2-(4-Cyanoanilino)-5-thiophen-3-ylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 158277445
N-(3-methoxyphenyl)-9-thia-3,5,11-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6,11,13-hexaen-4-amine
CID 155519270
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-(2,5-dimethoxyphenyl)-6-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 20960519
N-(3-methoxyphenyl)-6-[(3-methylthiophen-2-yl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46345902
6-[(4-Bromothiophen-2-YL)methyl]-N-(3-methoxyphenyl)-5H,6H,7H,8H-pyrido[4,3-D]pyrimidin-2-amine
CID 46345907
N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-(3-thienyl)-2-pyrimidine-amine
CID 19431956
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 142702663

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
The IUPAC name of 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (CID 10209922) is 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
The canonical SMILES for 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is CSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCSCC4)c3)n2)c(C2CCCCC2)c1C#N.
What is the InChIKey of 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
The InChIKey is NUOGGYHEFBODTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5OS3/c1-36-28-24(20-30)26(21-7-3-2-4-8-21)27(38-28)25-11-12-31-29(33-25)32-22-9-5-10-23(19-22)35-16-6-13-34-14-17-37-18-15-34/h5,9-12,19,21H,2-4,6-8,13-18H2,1H3,(H,31,32,33).
What are the key properties of 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile has a molecular weight of 565.83 g/mol, XLogP of 7.41, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-thiomorpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 10209922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).