[5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid

C19H19N5O3 — CID 166773279

IUPAC[5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid
SMILESCOc1ccc(C)c(-n2c(NC(=O)O)c(C#N)c3cc(N)c(C)nc32)c1C
InChIInChI=1S/C19H19N5O3/c1-9-5-6-15(27-4)10(2)16(9)24-17-12(7-14(21)11(3)22-17)13(8-20)18(24)23-19(25)26/h5-7,23H,21H2,1-4H3,(H,25,26)
InChIKeyUNYSEYPTVMRYAU-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.50
Rot. Bonds3

About [5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid

[5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid (PubChem CID 166773279) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is [5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid.

Molecular Properties

Compound Name[5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid
PubChem CID166773279
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name[5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid
SMILESCOc1ccc(C)c(-n2c(NC(=O)O)c(C#N)c3cc(N)c(C)nc32)c1C
InChIInChI=1S/C19H19N5O3/c1-9-5-6-15(27-4)10(2)16(9)24-17-12(7-14(21)11(3)22-17)13(8-20)18(24)23-19(25)26/h5-7,23H,21H2,1-4H3,(H,25,26)
InChIKeyUNYSEYPTVMRYAU-UHFFFAOYSA-N
XLogP3.50
TPSA126.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid?
The IUPAC name of [5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid (CID 166773279) is [5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid.
What is the SMILES notation for [5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid?
The canonical SMILES for [5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid is COc1ccc(C)c(-n2c(NC(=O)O)c(C#N)c3cc(N)c(C)nc32)c1C.
What is the InChIKey of [5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid?
The InChIKey is UNYSEYPTVMRYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-9-5-6-15(27-4)10(2)16(9)24-17-12(7-14(21)11(3)22-17)13(8-20)18(24)23-19(25)26/h5-7,23H,21H2,1-4H3,(H,25,26).
What are the key properties of [5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid?
[5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid has a molecular weight of 365.39 g/mol, XLogP of 3.50, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-3-cyano-1-(3-methoxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridin-2-yl]carbamic acid is sourced from PubChem (CID 166773279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).