5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C22H19N5O2S — CID 118537654

IUPAC5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1ncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)s1
InChIInChI=1S/C22H19N5O2S/c1-13-24-11-20(30-13)18-9-17-21(25-12-26-22(17)27-18)14-2-3-19(15(8-14)10-23)29-16-4-6-28-7-5-16/h2-3,8-9,11-12,16H,4-7H2,1H3,(H,25,26,27)
InChIKeyYIBZCPJGTIQSGV-UHFFFAOYSA-N
MW417.49 g/mol
LogP4.49
Rot. Bonds4

About 5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537654) has the molecular formula C22H19N5O2S and a molecular weight of 417.49 g/mol. Its IUPAC name is 5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537654
Molecular FormulaC22H19N5O2S
Molecular Weight417.49 g/mol
Exact Mass417.13
IUPAC Name5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCc1ncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)s1
InChIInChI=1S/C22H19N5O2S/c1-13-24-11-20(30-13)18-9-17-21(25-12-26-22(17)27-18)14-2-3-19(15(8-14)10-23)29-16-4-6-28-7-5-16/h2-3,8-9,11-12,16H,4-7H2,1H3,(H,25,26,27)
InChIKeyYIBZCPJGTIQSGV-UHFFFAOYSA-N
XLogP4.49
TPSA96.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537654) is 5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is Cc1ncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)s1.
What is the InChIKey of 5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is YIBZCPJGTIQSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O2S/c1-13-24-11-20(30-13)18-9-17-21(25-12-26-22(17)27-18)14-2-3-19(15(8-14)10-23)29-16-4-6-28-7-5-16/h2-3,8-9,11-12,16H,4-7H2,1H3,(H,25,26,27).
What are the key properties of 5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 417.49 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-methyl-1,3-thiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).