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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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).