2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

C29H26N8O6S2 — CID 25045820

IUPAC2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
SMILESCOc1cc(-c2c(C#N)c(N)nc(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C29H26N8O6S2/c1-16(27(38)35-18-6-8-19(9-7-18)45(39,40)37-29-33-10-5-11-34-29)44-28-21(15-31)24(20(14-30)26(32)36-28)17-12-22(41-2)25(43-4)23(13-17)42-3/h5-13,16H,1-4H3,(H2,32,36)(H,35,38)(H,33,34,37)
InChIKeyRSQVBDVADDEQQH-UHFFFAOYSA-N
MW646.71 g/mol
LogP3.81
Rot. Bonds11

About 2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide

2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 25045820) has the molecular formula C29H26N8O6S2 and a molecular weight of 646.71 g/mol. Its IUPAC name is 2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
PubChem CID25045820
Molecular FormulaC29H26N8O6S2
Molecular Weight646.71 g/mol
Exact Mass646.14
IUPAC Name2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
SMILESCOc1cc(-c2c(C#N)c(N)nc(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C29H26N8O6S2/c1-16(27(38)35-18-6-8-19(9-7-18)45(39,40)37-29-33-10-5-11-34-29)44-28-21(15-31)24(20(14-30)26(32)36-28)17-12-22(41-2)25(43-4)23(13-17)42-3/h5-13,16H,1-4H3,(H2,32,36)(H,35,38)(H,33,34,37)
InChIKeyRSQVBDVADDEQQH-UHFFFAOYSA-N
XLogP3.81
TPSA215.23 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

2-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25045391
2-[[6-amino-3,5-dicyano-4-(4-propan-2-ylphenyl)-2-pyridinyl]sulfanyl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25043685
N-[4-(acetylsulfamoyl)phenyl]-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide
CID 25039775
N-(4-acetamidophenyl)-2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]butanamide
CID 23970396
2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 23998359
2-[(6-amino-3,5-dicyano-4-propan-2-yl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25049195
2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 4693909
N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 25046357
2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]butanamide
CID 25045421
2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
CID 21173159
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 25037062
2-[[3-cyano-4-(4-methoxyphenyl)-6-phenyl-2-pyridinyl]sulfanyl]-N-[4-(pyridin-2-ylsulfamoyl)phenyl]propanamide
CID 25048922

Frequently Asked Questions

What is the IUPAC name of 2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of 2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide (CID 25045820) is 2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for 2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for 2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is COc1cc(-c2c(C#N)c(N)nc(SC(C)C(=O)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)c2C#N)cc(OC)c1OC.
What is the InChIKey of 2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is RSQVBDVADDEQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O6S2/c1-16(27(38)35-18-6-8-19(9-7-18)45(39,40)37-29-33-10-5-11-34-29)44-28-21(15-31)24(20(14-30)26(32)36-28)17-12-22(41-2)25(43-4)23(13-17)42-3/h5-13,16H,1-4H3,(H2,32,36)(H,35,38)(H,33,34,37).
What are the key properties of 2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide?
2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 646.71 g/mol, XLogP of 3.81, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 25045820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).