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

C28H35N5O2S2 — CID 10280355

IUPAC4-cyclohexyl-5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCOCCNCCCOc1cccc(Nc2nccc(-c3sc(SC)c(C#N)c3C3CCCCC3)n2)c1
InChIInChI=1S/C28H35N5O2S2/c1-34-17-15-30-13-7-16-35-22-11-6-10-21(18-22)32-28-31-14-12-24(33-28)26-25(20-8-4-3-5-9-20)23(19-29)27(36-2)37-26/h6,10-12,14,18,20,30H,3-5,7-9,13,15-17H2,1-2H3,(H,31,32,33)
InChIKeyFZQHVWSSCZPMKD-UHFFFAOYSA-N
MW537.76 g/mol
LogP6.59
Rot. Bonds13

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

4-cyclohexyl-5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile (PubChem CID 10280355) has the molecular formula C28H35N5O2S2 and a molecular weight of 537.76 g/mol. Its IUPAC name is 4-cyclohexyl-5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile.

Molecular Properties

Compound Name4-cyclohexyl-5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
PubChem CID10280355
Molecular FormulaC28H35N5O2S2
Molecular Weight537.76 g/mol
Exact Mass537.22
IUPAC Name4-cyclohexyl-5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile
SMILESCOCCNCCCOc1cccc(Nc2nccc(-c3sc(SC)c(C#N)c3C3CCCCC3)n2)c1
InChIInChI=1S/C28H35N5O2S2/c1-34-17-15-30-13-7-16-35-22-11-6-10-21(18-22)32-28-31-14-12-24(33-28)26-25(20-8-4-3-5-9-20)23(19-29)27(36-2)37-26/h6,10-12,14,18,20,30H,3-5,7-9,13,15-17H2,1-2H3,(H,31,32,33)
InChIKeyFZQHVWSSCZPMKD-UHFFFAOYSA-N
XLogP6.59
TPSA92.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.76
LogP ≤ 56.59
H-Bond Donors ≤ 52
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
(9E)-12-methyl-15-(2-pyrrolidin-1-ylethoxy)-7-oxa-26-thia-12,19,21,24-tetrazatetracyclo[18.3.1.12,5.114,18]hexacosa-1(24),2,4,9,14,16,18(25),20,22-nonaene
CID 16739905
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
2-(Cyclopropylmethoxy)-5-[2-(4-fluoro-3-pyrrolidin-3-yloxyanilino)pyrimidin-4-yl]benzonitrile
CID 67114522
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 142702663
4-(5-methylthiophen-2-yl)-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine;N-[[3-(trifluoromethoxy)phenyl]methyl]formamide
CID 143407611
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

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The IUPAC name of 4-cyclohexyl-5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile (CID 10280355) is 4-cyclohexyl-5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile.
What is the SMILES notation for 4-cyclohexyl-5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The canonical SMILES for 4-cyclohexyl-5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile is COCCNCCCOc1cccc(Nc2nccc(-c3sc(SC)c(C#N)c3C3CCCCC3)n2)c1.
What is the InChIKey of 4-cyclohexyl-5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
The InChIKey is FZQHVWSSCZPMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2S2/c1-34-17-15-30-13-7-16-35-22-11-6-10-21(18-22)32-28-31-14-12-24(33-28)26-25(20-8-4-3-5-9-20)23(19-29)27(36-2)37-26/h6,10-12,14,18,20,30H,3-5,7-9,13,15-17H2,1-2H3,(H,31,32,33).
What are the key properties of 4-cyclohexyl-5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile?
4-cyclohexyl-5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile has a molecular weight of 537.76 g/mol, XLogP of 6.59, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-5-[2-[3-[3-(2-methoxyethylamino)propoxy]anilino]pyrimidin-4-yl]-2-methylsulfanylthiophene-3-carbonitrile is sourced from PubChem (CID 10280355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).