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

C20H14ClN5O — CID 177130134

IUPAC2-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(Cl)nc3)cc2c1C#N
InChIInChI=1S/C20H14ClN5O/c1-10-3-4-17(27)11(2)18(10)15-9-23-19-13(14(15)6-22)5-16(26-19)12-7-24-20(21)25-8-12/h3-5,7-9,27H,1-2H3,(H,23,26)
InChIKeyAHTQCQBYNYUTPZ-UHFFFAOYSA-N
MW375.82 g/mol
LogP4.53
Rot. Bonds2

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

2-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 177130134) has the molecular formula C20H14ClN5O and a molecular weight of 375.82 g/mol. Its IUPAC name is 2-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID177130134
Molecular FormulaC20H14ClN5O
Molecular Weight375.82 g/mol
Exact Mass375.09
IUPAC Name2-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(Cl)nc3)cc2c1C#N
InChIInChI=1S/C20H14ClN5O/c1-10-3-4-17(27)11(2)18(10)15-9-23-19-13(14(15)6-22)5-16(26-19)12-7-24-20(21)25-8-12/h3-5,7-9,27H,1-2H3,(H,23,26)
InChIKeyAHTQCQBYNYUTPZ-UHFFFAOYSA-N
XLogP4.53
TPSA98.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.82
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-hydroxy-2,6-dimethylphenyl)-2-pyrimidin-5-yl-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 176733004
5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-(hydroxymethyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 176732984
2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 177130108
5-(3-hydroxy-2,6-dimethylphenyl)-2-(1H-imidazo[4,5-b]pyridin-6-yl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 176732989
5-(3-hydroxy-2,6-dimethylphenyl)-2-(5-isocyano-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 177130207
5-(3-hydroxy-2,6-dimethylphenyl)-2-[1-(3-hydroxypropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 176733027
5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide
CID 177130218
2-(2-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 177130228
3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 177130130
2,4-dimethyl-3-[6-(2-methylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol
CID 176732949
3-chloro-5-(3-hydroxy-2,6-dimethylphenyl)-2-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 176732999
2,4-dimethyl-3-[2-(5-methylpyrazin-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenol
CID 172556500

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 2-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 177130134) is 2-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 2-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 2-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(Cl)nc3)cc2c1C#N.
What is the InChIKey of 2-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is AHTQCQBYNYUTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN5O/c1-10-3-4-17(27)11(2)18(10)15-9-23-19-13(14(15)6-22)5-16(26-19)12-7-24-20(21)25-8-12/h3-5,7-9,27H,1-2H3,(H,23,26).
What are the key properties of 2-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
2-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 375.82 g/mol, XLogP of 4.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 177130134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).