[5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone

C22H21N5O — CID 154939400

IUPAC[5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone
SMILESCN(C)c1ccc(-c2cnc3[nH]cc(C(=O)c4ccccn4)c3c2)c(CN)c1
InChIInChI=1S/C22H21N5O/c1-27(2)16-6-7-17(14(9-16)11-23)15-10-18-19(13-26-22(18)25-12-15)21(28)20-5-3-4-8-24-20/h3-10,12-13H,11,23H2,1-2H3,(H,25,26)
InChIKeyKRRQYNJAFYVBCL-UHFFFAOYSA-N
MW371.44 g/mol
LogP3.38
Rot. Bonds5

About [5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone

[5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone (PubChem CID 154939400) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is [5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone
PubChem CID154939400
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name[5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone
SMILESCN(C)c1ccc(-c2cnc3[nH]cc(C(=O)c4ccccn4)c3c2)c(CN)c1
InChIInChI=1S/C22H21N5O/c1-27(2)16-6-7-17(14(9-16)11-23)15-10-18-19(13-26-22(18)25-12-15)21(28)20-5-3-4-8-24-20/h3-10,12-13H,11,23H2,1-2H3,(H,25,26)
InChIKeyKRRQYNJAFYVBCL-UHFFFAOYSA-N
XLogP3.38
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

pyridin-2-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59506817
ethane;[5-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone
CID 142527683
(2,6-difluorophenyl)-[5-(2-hydroxyphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 163364698
1H-indol-3-yl(pyridin-2-yl)methanone
CID 3820978
[5-[4-(dimethylamino)-3-hydroxyphenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-4-ylmethanone
CID 137490362
N-[4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110475032
[3-[ethyl(methyl)amino]-2-fluoro-6-methoxyphenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 143385057
(2,5-dimethylpyrazol-3-yl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 71219030
(2,6-difluoro-3-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58065981
(5-methyl-1,2-oxazol-3-yl)-(5-thiophen-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 11209054
(2,6-difluorophenyl)-(5-quinolin-7-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 141301511
N-[2-(aminomethyl)phenyl]pyridine-2-carboxamide
CID 16773462

Frequently Asked Questions

What is the IUPAC name of [5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone?
The IUPAC name of [5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone (CID 154939400) is [5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone is CN(C)c1ccc(-c2cnc3[nH]cc(C(=O)c4ccccn4)c3c2)c(CN)c1.
What is the InChIKey of [5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone?
The InChIKey is KRRQYNJAFYVBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c1-27(2)16-6-7-17(14(9-16)11-23)15-10-18-19(13-26-22(18)25-12-15)21(28)20-5-3-4-8-24-20/h3-10,12-13H,11,23H2,1-2H3,(H,25,26).
What are the key properties of [5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone?
[5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone has a molecular weight of 371.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(aminomethyl)-4-(dimethylamino)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 154939400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).