[2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone

C26H26N4O4 — CID 118709563

IUPAC[2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4ccc(C(=O)N5CCOCC5)c(N)c4)cc23)cc1OC
InChIInChI=1S/C26H26N4O4/c1-32-23-6-4-17(13-24(23)33-2)21-15-29-25-20(21)11-18(14-28-25)16-3-5-19(22(27)12-16)26(31)30-7-9-34-10-8-30/h3-6,11-15H,7-10,27H2,1-2H3,(H,28,29)
InChIKeyXOTKVBFYCMTEEK-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.97
Rot. Bonds5

About [2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone

[2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone (PubChem CID 118709563) has the molecular formula C26H26N4O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is [2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
PubChem CID118709563
Molecular FormulaC26H26N4O4
Molecular Weight458.52 g/mol
Exact Mass458.20
IUPAC Name[2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone
SMILESCOc1ccc(-c2c[nH]c3ncc(-c4ccc(C(=O)N5CCOCC5)c(N)c4)cc23)cc1OC
InChIInChI=1S/C26H26N4O4/c1-32-23-6-4-17(13-24(23)33-2)21-15-29-25-20(21)11-18(14-28-25)16-3-5-19(22(27)12-16)26(31)30-7-9-34-10-8-30/h3-6,11-15H,7-10,27H2,1-2H3,(H,28,29)
InChIKeyXOTKVBFYCMTEEK-UHFFFAOYSA-N
XLogP3.97
TPSA102.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone 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-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone (CID 118709563) is [2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone is COc1ccc(-c2c[nH]c3ncc(-c4ccc(C(=O)N5CCOCC5)c(N)c4)cc23)cc1OC.
What is the InChIKey of [2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is XOTKVBFYCMTEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4/c1-32-23-6-4-17(13-24(23)33-2)21-15-29-25-20(21)11-18(14-28-25)16-3-5-19(22(27)12-16)26(31)30-7-9-34-10-8-30/h3-6,11-15H,7-10,27H2,1-2H3,(H,28,29).
What are the key properties of [2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone?
[2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 458.52 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[3-(3,4-dimethoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 118709563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).