2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one

C29H33N5O2 — CID 138461442

IUPAC2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
SMILESCc1cc2c(Oc3ccc(CC(CN)C(=O)N4CCN(Cc5ccccc5)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C29H33N5O2/c1-21-17-26-27(11-12-31-28(26)32-21)36-25-9-7-22(8-10-25)18-24(19-30)29(35)34-15-13-33(14-16-34)20-23-5-3-2-4-6-23/h2-12,17,24H,13-16,18-20,30H2,1H3,(H,31,32)
InChIKeyKRGKRDMXAJPENC-UHFFFAOYSA-N
MW483.62 g/mol
LogP4.13
Rot. Bonds8

About 2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one

2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one (PubChem CID 138461442) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is 2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
PubChem CID138461442
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one
SMILESCc1cc2c(Oc3ccc(CC(CN)C(=O)N4CCN(Cc5ccccc5)CC4)cc3)ccnc2[nH]1
InChIInChI=1S/C29H33N5O2/c1-21-17-26-27(11-12-31-28(26)32-21)36-25-9-7-22(8-10-25)18-24(19-30)29(35)34-15-13-33(14-16-34)20-23-5-3-2-4-6-23/h2-12,17,24H,13-16,18-20,30H2,1H3,(H,31,32)
InChIKeyKRGKRDMXAJPENC-UHFFFAOYSA-N
XLogP4.13
TPSA87.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.62
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one 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 2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
The IUPAC name of 2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one (CID 138461442) is 2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one.
What is the SMILES notation for 2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
The canonical SMILES for 2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one is Cc1cc2c(Oc3ccc(CC(CN)C(=O)N4CCN(Cc5ccccc5)CC4)cc3)ccnc2[nH]1.
What is the InChIKey of 2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
The InChIKey is KRGKRDMXAJPENC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O2/c1-21-17-26-27(11-12-31-28(26)32-21)36-25-9-7-22(8-10-25)18-24(19-30)29(35)34-15-13-33(14-16-34)20-23-5-3-2-4-6-23/h2-12,17,24H,13-16,18-20,30H2,1H3,(H,31,32).
What are the key properties of 2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one?
2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one has a molecular weight of 483.62 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-1-(4-benzylpiperazin-1-yl)-3-[4-[(2-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]propan-1-one is sourced from PubChem (CID 138461442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).