3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile

C20H13BrN4S — CID 21010497

IUPAC3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile
SMILESCc1sc2ncnc(Nc3cccc(C#N)c3)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN4S/c1-12-17(14-5-7-15(21)8-6-14)18-19(23-11-24-20(18)26-12)25-16-4-2-3-13(9-16)10-22/h2-9,11H,1H3,(H,23,24,25)
InChIKeyLIVRSQICKWKQIL-UHFFFAOYSA-N
MW421.32 g/mol
LogP6.04
Rot. Bonds3

About 3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile

3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile (PubChem CID 21010497) has the molecular formula C20H13BrN4S and a molecular weight of 421.32 g/mol. Its IUPAC name is 3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile
PubChem CID21010497
Molecular FormulaC20H13BrN4S
Molecular Weight421.32 g/mol
Exact Mass420.00
IUPAC Name3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile
SMILESCc1sc2ncnc(Nc3cccc(C#N)c3)c2c1-c1ccc(Br)cc1
InChIInChI=1S/C20H13BrN4S/c1-12-17(14-5-7-15(21)8-6-14)18-19(23-11-24-20(18)26-12)25-16-4-2-3-13(9-16)10-22/h2-9,11H,1H3,(H,23,24,25)
InChIKeyLIVRSQICKWKQIL-UHFFFAOYSA-N
XLogP6.04
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.32
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 21010498
N-[3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 21011874
4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 21009309
3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 21009748
5-(4-chlorophenyl)-N-(3-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010083
1-[4-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]phenyl]ethanone
CID 21009524
5-(4-bromophenyl)-N-(2,5-dimethylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009655
[4-[[6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl] thiocyanate
CID 21012084
5-(4-chlorophenyl)-N-(3-methoxyphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010171
5-(4-bromophenyl)-N-(4-chloro-2-methylphenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009282
2-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]-5-methylphenol
CID 21010275
5-(4-chlorophenyl)-N-(3,5-dichlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21009851

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile (CID 21010497) is 3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile is Cc1sc2ncnc(Nc3cccc(C#N)c3)c2c1-c1ccc(Br)cc1.
What is the InChIKey of 3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is LIVRSQICKWKQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4S/c1-12-17(14-5-7-15(21)8-6-14)18-19(23-11-24-20(18)26-12)25-16-4-2-3-13(9-16)10-22/h2-9,11H,1H3,(H,23,24,25).
What are the key properties of 3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile?
3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 421.32 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-bromophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 21010497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).