3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

C22H18ClN5O — CID 177130130

IUPAC3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ncc(-c2[nH]c3ncc(-c4c(C)ccc(O)c4C)c(C#N)c3c2Cl)c(C)n1
InChIInChI=1S/C22H18ClN5O/c1-10-5-6-17(29)11(2)18(10)16-9-26-22-19(14(16)7-24)20(23)21(28-22)15-8-25-13(4)27-12(15)3/h5-6,8-9,29H,1-4H3,(H,26,28)
InChIKeyPCFUOZSLQCTWJP-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.15
Rot. Bonds2

About 3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 177130130) has the molecular formula C22H18ClN5O and a molecular weight of 403.87 g/mol. Its IUPAC name is 3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID177130130
Molecular FormulaC22H18ClN5O
Molecular Weight403.87 g/mol
Exact Mass403.12
IUPAC Name3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ncc(-c2[nH]c3ncc(-c4c(C)ccc(O)c4C)c(C#N)c3c2Cl)c(C)n1
InChIInChI=1S/C22H18ClN5O/c1-10-5-6-17(29)11(2)18(10)16-9-26-22-19(14(16)7-24)20(23)21(28-22)15-8-25-13(4)27-12(15)3/h5-6,8-9,29H,1-4H3,(H,26,28)
InChIKeyPCFUOZSLQCTWJP-UHFFFAOYSA-N
XLogP5.15
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 177130130) is 3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is Cc1ncc(-c2[nH]c3ncc(-c4c(C)ccc(O)c4C)c(C#N)c3c2Cl)c(C)n1.
What is the InChIKey of 3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is PCFUOZSLQCTWJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O/c1-10-5-6-17(29)11(2)18(10)16-9-26-22-19(14(16)7-24)20(23)21(28-22)15-8-25-13(4)27-12(15)3/h5-6,8-9,29H,1-4H3,(H,26,28).
What are the key properties of 3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 403.87 g/mol, XLogP of 5.15, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 177130130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).