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

C23H17N5OS — CID 24954984

IUPAC4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c(C)csc12
InChIInChI=1S/C23H17N5OS/c1-13-8-17(11-25)9-14(2)20(13)29-22-21-19(15(3)12-30-21)27-23(28-22)26-18-6-4-16(10-24)5-7-18/h4-9,12H,1-3H3,(H,26,27,28)
InChIKeyPRVVPKRNLQFPMP-UHFFFAOYSA-N
MW411.49 g/mol
LogP5.90
Rot. Bonds4

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

4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (PubChem CID 24954984) has the molecular formula C23H17N5OS and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
PubChem CID24954984
Molecular FormulaC23H17N5OS
Molecular Weight411.49 g/mol
Exact Mass411.12
IUPAC Name4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c(C)csc12
InChIInChI=1S/C23H17N5OS/c1-13-8-17(11-25)9-14(2)20(13)29-22-21-19(15(3)12-30-21)27-23(28-22)26-18-6-4-16(10-24)5-7-18/h4-9,12H,1-3H3,(H,26,27,28)
InChIKeyPRVVPKRNLQFPMP-UHFFFAOYSA-N
XLogP5.90
TPSA94.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethoxybenzonitrile
CID 24954985
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416
4-[2-(4-cyanoanilino)-5-phenylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 160641297
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104
4-[2-(4-cyanoanilino)quinazolin-4-yl]oxy-3-methylbenzonitrile
CID 46831453
4-[[5-bromo-4-(4-isocyano-2,6-dimethylphenoxy)-6-methylpyrimidin-2-yl]amino]benzonitrile
CID 23568745
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-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699365
4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699347
4-[[6-[2,6-dimethyl-4-(6-methyl-3-pyridinyl)phenoxy]-7H-purin-2-yl]amino]benzonitrile
CID 70937551
4-[[2-chloro-6-(4-cyanoanilino)-4-pyridinyl]oxy]-3,5-dimethylbenzonitrile
CID 127027057
5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 164619652

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile (CID 24954984) is 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)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-dimethylbenzonitrile?
The InChIKey is PRVVPKRNLQFPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5OS/c1-13-8-17(11-25)9-14(2)20(13)29-22-21-19(15(3)12-30-21)27-23(28-22)26-18-6-4-16(10-24)5-7-18/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-dimethylbenzonitrile?
4-[2-(4-cyanoanilino)-7-methylthieno[3,2-d]pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile has a molecular weight of 411.49 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-dimethylbenzonitrile is sourced from PubChem (CID 24954984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).