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

C20H15BrN6O — CID 177130228

IUPAC2-(2-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(N)nc3)c(Br)c2c1C#N
InChIInChI=1S/C20H15BrN6O/c1-9-3-4-14(28)10(2)15(9)13-8-24-19-16(12(13)5-22)17(21)18(27-19)11-6-25-20(23)26-7-11/h3-4,6-8,28H,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyOHAJWKLOEACXTN-UHFFFAOYSA-N
MW435.29 g/mol
LogP4.23
Rot. Bonds2

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

2-(2-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (PubChem CID 177130228) has the molecular formula C20H15BrN6O and a molecular weight of 435.29 g/mol. Its IUPAC name is 2-(2-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(2-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
PubChem CID177130228
Molecular FormulaC20H15BrN6O
Molecular Weight435.29 g/mol
Exact Mass434.05
IUPAC Name2-(2-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
SMILESCc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(N)nc3)c(Br)c2c1C#N
InChIInChI=1S/C20H15BrN6O/c1-9-3-4-14(28)10(2)15(9)13-8-24-19-16(12(13)5-22)17(21)18(27-19)11-6-25-20(23)26-7-11/h3-4,6-8,28H,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyOHAJWKLOEACXTN-UHFFFAOYSA-N
XLogP4.23
TPSA124.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-2-(2,4-dimethylpyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 177130130
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
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-(2-chloropyrimidin-5-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 177130134
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
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
2-(2-chloropyrimidin-5-yl)-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
CID 177130108
5-[4-cyano-5-(3-methoxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]pyrimidine-2-carboxamide
CID 177130218
2,4-dimethyl-3-[6-(2-methylpyrimidin-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenol
CID 176732949
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-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The IUPAC name of 2-(2-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile (CID 177130228) is 2-(2-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile.
What is the SMILES notation for 2-(2-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The canonical SMILES for 2-(2-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is Cc1ccc(O)c(C)c1-c1cnc2[nH]c(-c3cnc(N)nc3)c(Br)c2c1C#N.
What is the InChIKey of 2-(2-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
The InChIKey is OHAJWKLOEACXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN6O/c1-9-3-4-14(28)10(2)15(9)13-8-24-19-16(12(13)5-22)17(21)18(27-19)11-6-25-20(23)26-7-11/h3-4,6-8,28H,1-2H3,(H,24,27)(H2,23,25,26).
What are the key properties of 2-(2-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile?
2-(2-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile has a molecular weight of 435.29 g/mol, XLogP of 4.23, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminopyrimidin-5-yl)-3-bromo-5-(3-hydroxy-2,6-dimethylphenyl)-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile is sourced from PubChem (CID 177130228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).