5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile

C22H18N6OS — CID 164619652

IUPAC5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2c1CSCC2
InChIInChI=1S/C22H18N6OS/c1-13-7-15(9-23)8-14(2)20(13)29-21-18-12-30-6-5-19(18)27-22(28-21)26-17-4-3-16(10-24)25-11-17/h3-4,7-8,11H,5-6,12H2,1-2H3,(H,26,27,28)
InChIKeyYITPIUACWIPKHD-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.56
Rot. Bonds4

About 5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile

5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile (PubChem CID 164619652) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is 5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
PubChem CID164619652
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC Name5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2c1CSCC2
InChIInChI=1S/C22H18N6OS/c1-13-7-15(9-23)8-14(2)20(13)29-21-18-12-30-6-5-19(18)27-22(28-21)26-17-4-3-16(10-24)25-11-17/h3-4,7-8,11H,5-6,12H2,1-2H3,(H,26,27,28)
InChIKeyYITPIUACWIPKHD-UHFFFAOYSA-N
XLogP4.56
TPSA107.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The IUPAC name of 5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile (CID 164619652) is 5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The canonical SMILES for 5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)nc2)nc2c1CSCC2.
What is the InChIKey of 5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
The InChIKey is YITPIUACWIPKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS/c1-13-7-15(9-23)8-14(2)20(13)29-21-18-12-30-6-5-19(18)27-22(28-21)26-17-4-3-16(10-24)25-11-17/h3-4,7-8,11H,5-6,12H2,1-2H3,(H,26,27,28).
What are the key properties of 5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile?
5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile has a molecular weight of 414.49 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile is sourced from PubChem (CID 164619652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).