2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide

C31H27ClN10O5S — CID 86566976

IUPAC2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide
SMILESCOc1cc(-c2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(Nc3cccc(Cl)c3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C31H27ClN10O5S/c1-45-23-11-18(12-24(46-2)28(23)47-3)27-22(14-33)29(35-20-8-6-7-19(32)13-20)39-31(38-27)48-17-21-15-42(41-40-21)16-26(43)37-30(44)36-25-9-4-5-10-34-25/h4-13,15H,16-17H2,1-3H3,(H,35,38,39)(H2,34,36,37,43,44)
InChIKeyAVFWFDFQYTXGKW-UHFFFAOYSA-N
MW687.14 g/mol
LogP5.07
Rot. Bonds12

About 2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide

2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide (PubChem CID 86566976) has the molecular formula C31H27ClN10O5S and a molecular weight of 687.14 g/mol. Its IUPAC name is 2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide
PubChem CID86566976
Molecular FormulaC31H27ClN10O5S
Molecular Weight687.14 g/mol
Exact Mass686.16
IUPAC Name2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide
SMILESCOc1cc(-c2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(Nc3cccc(Cl)c3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C31H27ClN10O5S/c1-45-23-11-18(12-24(46-2)28(23)47-3)27-22(14-33)29(35-20-8-6-7-19(32)13-20)39-31(38-27)48-17-21-15-42(41-40-21)16-26(43)37-30(44)36-25-9-4-5-10-34-25/h4-13,15H,16-17H2,1-3H3,(H,35,38,39)(H2,34,36,37,43,44)
InChIKeyAVFWFDFQYTXGKW-UHFFFAOYSA-N
XLogP5.07
TPSA191.09 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.14
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Analyze 2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide with MolForge

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Related Compounds

2-[(4-methoxyphenyl)methylsulfanyl]-4-(1-methyltetrazol-5-yl)sulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166626271
3-[[3-cyano-4-(2,3-dimethoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-pyridin-2-ylpropanamide
CID 23861546
2-[4-[(3-benzyl-4-oxoquinazolin-2-yl)sulfanylmethyl]triazol-1-yl]-N-(3-chlorophenyl)acetamide
CID 169409753
4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 163196736
1-(4-chloro-2-methoxyphenyl)-3-pyridin-2-ylurea
CID 51062921
2-[(4-chlorophenyl)methylsulfanyl]-4-(1,3-thiazol-2-ylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166629971
4-chloro-2-[[1-[(2-chlorophenyl)methyl]triazol-4-yl]methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile
CID 118733319
4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 7718759
N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide
CID 112521123
1-(4-chloro-2-pyridinyl)-3-pyridin-2-ylurea
CID 108894678
4-[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanyl-2-[(4-methoxyphenyl)methylsulfanyl]-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 166631628
2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 46497838

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide?
The IUPAC name of 2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide (CID 86566976) is 2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide is COc1cc(-c2nc(SCc3cn(CC(=O)NC(=O)Nc4ccccn4)nn3)nc(Nc3cccc(Cl)c3)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide?
The InChIKey is AVFWFDFQYTXGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27ClN10O5S/c1-45-23-11-18(12-24(46-2)28(23)47-3)27-22(14-33)29(35-20-8-6-7-19(32)13-20)39-31(38-27)48-17-21-15-42(41-40-21)16-26(43)37-30(44)36-25-9-4-5-10-34-25/h4-13,15H,16-17H2,1-3H3,(H,35,38,39)(H2,34,36,37,43,44).
What are the key properties of 2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide?
2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide has a molecular weight of 687.14 g/mol, XLogP of 5.07, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-chloroanilino)-5-cyano-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]sulfanylmethyl]triazol-1-yl]-N-(pyridin-2-ylcarbamoyl)acetamide is sourced from PubChem (CID 86566976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).