5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

C17H19N5O — CID 118646774

IUPAC5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCNC(=O)c1cc2cc(NCc3cc(N)ccc3C)cnc2[nH]1
InChIInChI=1S/C17H19N5O/c1-10-3-4-13(18)5-12(10)8-20-14-6-11-7-15(17(23)19-2)22-16(11)21-9-14/h3-7,9,20H,8,18H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyLTXIOSCRWCTPHH-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.43
Rot. Bonds4

About 5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide

5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (PubChem CID 118646774) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
PubChem CID118646774
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
SMILESCNC(=O)c1cc2cc(NCc3cc(N)ccc3C)cnc2[nH]1
InChIInChI=1S/C17H19N5O/c1-10-3-4-13(18)5-12(10)8-20-14-6-11-7-15(17(23)19-2)22-16(11)21-9-14/h3-7,9,20H,8,18H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyLTXIOSCRWCTPHH-UHFFFAOYSA-N
XLogP2.43
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide (CID 118646774) is 5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is CNC(=O)c1cc2cc(NCc3cc(N)ccc3C)cnc2[nH]1.
What is the InChIKey of 5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
The InChIKey is LTXIOSCRWCTPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-10-3-4-13(18)5-12(10)8-20-14-6-11-7-15(17(23)19-2)22-16(11)21-9-14/h3-7,9,20H,8,18H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide?
5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-amino-2-methylphenyl)methylamino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 118646774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).