5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

C29H32N6O3 — CID 90269528

IUPAC5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1CNc1cnc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C29H32N6O3/c1-19-3-8-24(14-23(19)16-30-25-13-22-15-26(29(37)38)33-27(22)31-17-25)32-28(36)21-6-4-20(5-7-21)18-35-11-9-34(2)10-12-35/h3-8,13-15,17,30H,9-12,16,18H2,1-2H3,(H,31,33)(H,32,36)(H,37,38)
InChIKeyBCRIZCDFSPXHDB-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.18
Rot. Bonds8

About 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid

5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 90269528) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID90269528
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1CNc1cnc2[nH]c(C(=O)O)cc2c1
InChIInChI=1S/C29H32N6O3/c1-19-3-8-24(14-23(19)16-30-25-13-22-15-26(29(37)38)33-27(22)31-17-25)32-28(36)21-6-4-20(5-7-21)18-35-11-9-34(2)10-12-35/h3-8,13-15,17,30H,9-12,16,18H2,1-2H3,(H,31,33)(H,32,36)(H,37,38)
InChIKeyBCRIZCDFSPXHDB-UHFFFAOYSA-N
XLogP4.18
TPSA113.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 90269528) is 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1CNc1cnc2[nH]c(C(=O)O)cc2c1.
What is the InChIKey of 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is BCRIZCDFSPXHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-19-3-8-24(14-23(19)16-30-25-13-22-15-26(29(37)38)33-27(22)31-17-25)32-28(36)21-6-4-20(5-7-21)18-35-11-9-34(2)10-12-35/h3-8,13-15,17,30H,9-12,16,18H2,1-2H3,(H,31,33)(H,32,36)(H,37,38).
What are the key properties of 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid?
5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of 4.18, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 90269528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).