4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile

C23H17N5O3S — CID 24954985

IUPAC4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(OC)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c(C)csc12
InChIInChI=1S/C23H17N5O3S/c1-13-12-32-21-19(13)27-23(26-16-6-4-14(10-24)5-7-16)28-22(21)31-20-17(29-2)8-15(11-25)9-18(20)30-3/h4-9,12H,1-3H3,(H,26,27,28)
InChIKeyPEOFHBYGBUTTKH-UHFFFAOYSA-N
MW443.49 g/mol
LogP5.30
Rot. Bonds6

About 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile

4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile (PubChem CID 24954985) has the molecular formula C23H17N5O3S and a molecular weight of 443.49 g/mol. Its IUPAC name is 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile
PubChem CID24954985
Molecular FormulaC23H17N5O3S
Molecular Weight443.49 g/mol
Exact Mass443.11
IUPAC Name4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile
SMILESCOc1cc(C#N)cc(OC)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c(C)csc12
InChIInChI=1S/C23H17N5O3S/c1-13-12-32-21-19(13)27-23(26-16-6-4-14(10-24)5-7-16)28-22(21)31-20-17(29-2)8-15(11-25)9-18(20)30-3/h4-9,12H,1-3H3,(H,26,27,28)
InChIKeyPEOFHBYGBUTTKH-UHFFFAOYSA-N
XLogP5.30
TPSA113.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 24954984
4-[[2-[4-[(E)-2-cyanoethenyl]anilino]-7-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy]-3,5-dimethoxybenzonitrile
CID 11962809
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416
4-[2-(4-cyanoanilino)quinazolin-4-yl]oxy-3-methylbenzonitrile
CID 46831453
4-[[4-amino-6-(4-cyanoanilino)-1,3,5-triazin-2-yl]oxy]-3-methoxybenzonitrile
CID 505506
4-[2-(4-cyanoanilino)-5-phenylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 160641297
4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 23568745
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104
4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile
CID 156835004
4-[[4-(2-methoxy-5-methylanilino)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 112930987
4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile
CID 70937551
3-amino-4-(7-methylthieno[3,2-d]pyrimidin-4-yl)oxybenzonitrile
CID 102686754

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile?
The IUPAC name of 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile (CID 24954985) is 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile.
What is the SMILES notation for 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile?
The canonical SMILES for 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile is COc1cc(C#N)cc(OC)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c(C)csc12.
What is the InChIKey of 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile?
The InChIKey is PEOFHBYGBUTTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O3S/c1-13-12-32-21-19(13)27-23(26-16-6-4-14(10-24)5-7-16)28-22(21)31-20-17(29-2)8-15(11-25)9-18(20)30-3/h4-9,12H,1-3H3,(H,26,27,28).
What are the key properties of 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile?
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile has a molecular weight of 443.49 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile is sourced from PubChem (CID 24954985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).