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

C29H35N5O2S2 — CID 10143946

IUPAC4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCOCC4)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C29H35N5O2S2/c1-37-28-24(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)36-16-6-13-34-14-17-35-18-15-34/h5,9-12,19,21H,2-4,6-8,13-18H2,1H3,(H,31,32,33)
InChIKeyXGDYSIXOFXRPCM-UHFFFAOYSA-N
MW549.77 g/mol
LogP6.69
Rot. Bonds10

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

4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (PubChem CID 10143946) has the molecular formula C29H35N5O2S2 and a molecular weight of 549.77 g/mol. Its IUPAC name is 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
PubChem CID10143946
Molecular FormulaC29H35N5O2S2
Molecular Weight549.77 g/mol
Exact Mass549.22
IUPAC Name4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCOCC4)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C29H35N5O2S2/c1-37-28-24(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)36-16-6-13-34-14-17-35-18-15-34/h5,9-12,19,21H,2-4,6-8,13-18H2,1H3,(H,31,32,33)
InChIKeyXGDYSIXOFXRPCM-UHFFFAOYSA-N
XLogP6.69
TPSA83.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.77
LogP ≤ 56.69
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-(diethylamino)ethoxy]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 14347164
N-(3-methoxyphenyl)-4-(3-methylthiophen-2-yl)pyrimidin-2-amine
CID 14347147
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
N'-[4-[4-methyl-2-(4-octoxyphenyl)-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide
CID 145949149
N'-[4-[2-(4-heptoxyphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide
CID 145961850
2-Fluoro-5-[[4-methyl-5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 54760674
5-[2-[3-[2-(Diethylamino)ethoxy]-4-fluoroanilino]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 68228088
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-[3-[2-tert-butyl-5-[2-(3-piperidin-4-yloxyanilino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570050

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
The IUPAC name of 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (CID 10143946) is 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
The canonical SMILES for 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is CSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCOCC4)c3)n2)c(C2CCCCC2)c1C#N.
What is the InChIKey of 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
The InChIKey is XGDYSIXOFXRPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2S2/c1-37-28-24(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)36-16-6-13-34-14-17-35-18-15-34/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-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile has a molecular weight of 549.77 g/mol, XLogP of 6.69, 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-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 10143946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).