4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

C19H21N5O3 — CID 134173284

IUPAC4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
SMILESNCN1CCN(c2ccc(C(=O)O)c(Oc3cnc4[nH]ccc4c3)c2)CC1
InChIInChI=1S/C19H21N5O3/c20-12-23-5-7-24(8-6-23)14-1-2-16(19(25)26)17(10-14)27-15-9-13-3-4-21-18(13)22-11-15/h1-4,9-11H,5-8,12,20H2,(H,21,22)(H,25,26)
InChIKeyVTIIYBUTEILVTP-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.09
Rot. Bonds5

About 4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid

4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (PubChem CID 134173284) has the molecular formula C19H21N5O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.

Molecular Properties

Compound Name4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
PubChem CID134173284
Molecular FormulaC19H21N5O3
Molecular Weight367.41 g/mol
Exact Mass367.16
IUPAC Name4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
SMILESNCN1CCN(c2ccc(C(=O)O)c(Oc3cnc4[nH]ccc4c3)c2)CC1
InChIInChI=1S/C19H21N5O3/c20-12-23-5-7-24(8-6-23)14-1-2-16(19(25)26)17(10-14)27-15-9-13-3-4-21-18(13)22-11-15/h1-4,9-11H,5-8,12,20H2,(H,21,22)(H,25,26)
InChIKeyVTIIYBUTEILVTP-UHFFFAOYSA-N
XLogP2.09
TPSA107.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid with MolForge

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Related Compounds

4-(4-iodopiperazin-1-yl)-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 134446807
4-[4-[[2-(3-chloropropyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 155473120
4-[4-[[2-(3-chlorobut-3-enyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 155242375
4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 142285623
4-[4-[3-(4-chlorophenyl)-2,5-dimethylhex-2-enyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 175590553
4-[4-[2-(4-chlorophenyl)-2-hydroxy-2-phenylethyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzamide
CID 165136398
4-[4-[[4,4-dimethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 175274810
methyl 4-[4-[(2-bromo-4,4-dimethylcyclohexen-1-yl)methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 164896708
methyl 4-[4-[[4,4-dimethyl-2-(4-methylphenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 178081578
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
CID 154408855
4-[4-[3-[2-(2-cyclopropylphenyl)pyrrolidin-1-yl]cyclobutyl]piperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid
CID 175096086
2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)-4-[4-[[(3S)-2-(thiophene-3-carbonyl)-3,4-dihydro-1H-isoquinolin-3-yl]methyl]piperazin-1-yl]benzamide
CID 172760593

Frequently Asked Questions

What is the IUPAC name of 4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The IUPAC name of 4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid (CID 134173284) is 4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid.
What is the SMILES notation for 4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The canonical SMILES for 4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is NCN1CCN(c2ccc(C(=O)O)c(Oc3cnc4[nH]ccc4c3)c2)CC1.
What is the InChIKey of 4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
The InChIKey is VTIIYBUTEILVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3/c20-12-23-5-7-24(8-6-23)14-1-2-16(19(25)26)17(10-14)27-15-9-13-3-4-21-18(13)22-11-15/h1-4,9-11H,5-8,12,20H2,(H,21,22)(H,25,26).
What are the key properties of 4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid?
4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid has a molecular weight of 367.41 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(aminomethyl)piperazin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoic acid is sourced from PubChem (CID 134173284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).