2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile

C28H27BrN4O3S — CID 11273212

IUPAC2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile
SMILESCOCCN(C)c1ccc(-c2nc(N)c(C#N)c(-c3cc(Br)cs3)c2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H27BrN4O3S/c1-33(11-12-34-2)20-8-5-17(6-9-20)27-25(18-7-10-22(35-3)23(13-18)36-4)26(21(15-30)28(31)32-27)24-14-19(29)16-37-24/h5-10,13-14,16H,11-12H2,1-4H3,(H2,31,32)
InChIKeyCBTXBRDRWMQFSJ-UHFFFAOYSA-N
MW579.52 g/mol
LogP6.46
Rot. Bonds9

About 2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile

2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile (PubChem CID 11273212) has the molecular formula C28H27BrN4O3S and a molecular weight of 579.52 g/mol. Its IUPAC name is 2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile
PubChem CID11273212
Molecular FormulaC28H27BrN4O3S
Molecular Weight579.52 g/mol
Exact Mass578.10
IUPAC Name2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile
SMILESCOCCN(C)c1ccc(-c2nc(N)c(C#N)c(-c3cc(Br)cs3)c2-c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C28H27BrN4O3S/c1-33(11-12-34-2)20-8-5-17(6-9-20)27-25(18-7-10-22(35-3)23(13-18)36-4)26(21(15-30)28(31)32-27)24-14-19(29)16-37-24/h5-10,13-14,16H,11-12H2,1-4H3,(H2,31,32)
InChIKeyCBTXBRDRWMQFSJ-UHFFFAOYSA-N
XLogP6.46
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.52
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-4-(4-bromothiophen-2-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
CID 5208158
2-amino-5-butyl-4-(3,4-dimethoxyphenyl)-6-phenylpyridine-3-carbonitrile
CID 3116796
2-amino-6-ethoxy-4-(4-ethoxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 8615264
methyl 2-[[6-amino-3,5-dicyano-4-(3,4-dimethoxyphenyl)-2-pyridinyl]sulfanyl]acetate
CID 58739672
2-amino-6-(4-bromophenyl)-4-(4-ethoxy-3-methoxyphenyl)pyridine-3-carbonitrile
CID 3395714
2-amino-4-(3,4-dimethoxyphenyl)-6-methylpyridine-3-carbonitrile
CID 856329
2-amino-4-(3,4-dimethoxyphenyl)-6-(4-hydroxyphenyl)pyridine-3-carbonitrile
CID 856280
2-amino-6-(2-hydroxyethylsulfanyl)-4-(4-hydroxy-3-methoxyphenyl)pyridine-3,5-dicarbonitrile
CID 135980988
4-amino-2-(3,4-dimethoxyphenyl)-6-methylpyrimidine-5-carbonitrile
CID 116646948
6-(4-bromophenyl)-4-(3,4-dimethoxyphenyl)-2-ethoxypyridine-3-carbonitrile
CID 170458771
2-(4-bromothiophen-2-yl)-6-(3,4-dimethoxyphenyl)pyrazine
CID 168878472
2-amino-4-(4-hydroxy-3-methoxyphenyl)-5,6-dimethylpyridine-3-carbonitrile
CID 856296

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile (CID 11273212) is 2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile is COCCN(C)c1ccc(-c2nc(N)c(C#N)c(-c3cc(Br)cs3)c2-c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile?
The InChIKey is CBTXBRDRWMQFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrN4O3S/c1-33(11-12-34-2)20-8-5-17(6-9-20)27-25(18-7-10-22(35-3)23(13-18)36-4)26(21(15-30)28(31)32-27)24-14-19(29)16-37-24/h5-10,13-14,16H,11-12H2,1-4H3,(H2,31,32).
What are the key properties of 2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile?
2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile has a molecular weight of 579.52 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromothiophen-2-yl)-5-(3,4-dimethoxyphenyl)-6-[4-[2-methoxyethyl(methyl)amino]phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 11273212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).