4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile

C29H35N5OS2 — CID 10302143

IUPAC4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCCC4)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C29H35N5OS2/c1-36-28-24(20-30)26(21-9-3-2-4-10-21)27(37-28)25-13-14-31-29(33-25)32-22-11-7-12-23(19-22)35-18-8-17-34-15-5-6-16-34/h7,11-14,19,21H,2-6,8-10,15-18H2,1H3,(H,31,32,33)
InChIKeyRGSCJXLMEIWGPN-UHFFFAOYSA-N
MW533.77 g/mol
LogP7.45
Rot. Bonds10

About 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile

4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (PubChem CID 10302143) has the molecular formula C29H35N5OS2 and a molecular weight of 533.77 g/mol. Its IUPAC name is 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
PubChem CID10302143
Molecular FormulaC29H35N5OS2
Molecular Weight533.77 g/mol
Exact Mass533.23
IUPAC Name4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
SMILESCSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCCC4)c3)n2)c(C2CCCCC2)c1C#N
InChIInChI=1S/C29H35N5OS2/c1-36-28-24(20-30)26(21-9-3-2-4-10-21)27(37-28)25-13-14-31-29(33-25)32-22-11-7-12-23(19-22)35-18-8-17-34-15-5-6-16-34/h7,11-14,19,21H,2-6,8-10,15-18H2,1H3,(H,31,32,33)
InChIKeyRGSCJXLMEIWGPN-UHFFFAOYSA-N
XLogP7.45
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.77
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-cyclohexyl-2-methyl-5-[2-[3-[3-(4-methylimidazol-1-yl)propoxy]anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 59067838
5-[2-[3-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 10282225
2-methylsulfanyl-4-(3-phenylphenyl)-5-[2-[3-(3-piperazin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile
CID 23544443
5-[2-[3-[3-[4-(hydroxymethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanyl-4-(3-phenylmethoxyphenyl)thiophene-3-carbonitrile
CID 23544457
2-(dimethylamino)-5-[2-[3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-hydroxyphenyl)thiophene-3-carbonitrile
CID 23544424
2-[4-[3-[3-[[4-(3-cyclohexyl-5-methyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenoxy]propyl]piperazin-1-yl]ethanol
CID 10208222
5-[2-[3-[3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propoxy]anilino]pyrimidin-4-yl]-4-(3-methoxyphenyl)-2-methylthiophene-3-carbonitrile
CID 59067837
4-[2-(3-phenylphenyl)-1H-imidazol-5-yl]-N-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]pyrimidin-2-amine
CID 71104604
3-methyl-5-methylsulfanyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]thiophene-2-carbonitrile
CID 10138422
5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-ethoxythiophene-3-carbonitrile;5-(2-anilinopyrimidin-4-yl)-4-(4-chlorophenyl)-2-methylsulfanylthiophene-3-carbonitrile
CID 162093759
N-[3-[[4-(4-cyano-5-methylsulfanyl-3-pyridin-3-ylthiophen-2-yl)pyrimidin-2-yl]amino]phenyl]-3-(3,6-dioxopiperazin-2-yl)propanamide
CID 23544551
(3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
CID 154456286

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
The IUPAC name of 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile (CID 10302143) is 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
The canonical SMILES for 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is CSc1sc(-c2ccnc(Nc3cccc(OCCCN4CCCC4)c3)n2)c(C2CCCCC2)c1C#N.
What is the InChIKey of 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
The InChIKey is RGSCJXLMEIWGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5OS2/c1-36-28-24(20-30)26(21-9-3-2-4-10-21)27(37-28)25-13-14-31-29(33-25)32-22-11-7-12-23(19-22)35-18-8-17-34-15-5-6-16-34/h7,11-14,19,21H,2-6,8-10,15-18H2,1H3,(H,31,32,33).
What are the key properties of 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile?
4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile has a molecular weight of 533.77 g/mol, XLogP of 7.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-2-methylsulfanyl-5-[2-[3-(3-pyrrolidin-1-ylpropoxy)anilino]pyrimidin-4-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 10302143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).