4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

C26H26FN7O2 — CID 90114236

IUPAC4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCC(=O)Nc1cccc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)c1
InChIInChI=1S/C26H26FN7O2/c1-17(35)31-21-4-2-3-19(13-21)23-14-22-24(32-23)29-16-30-25(22)33-9-11-34(12-10-33)26(36)28-15-18-5-7-20(27)8-6-18/h2-8,13-14,16H,9-12,15H2,1H3,(H,28,36)(H,31,35)(H,29,30,32)
InChIKeyRFZOJZUGDPBAGI-UHFFFAOYSA-N
MW487.54 g/mol
LogP3.75
Rot. Bonds5

About 4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide

4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (PubChem CID 90114236) has the molecular formula C26H26FN7O2 and a molecular weight of 487.54 g/mol. Its IUPAC name is 4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
PubChem CID90114236
Molecular FormulaC26H26FN7O2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC Name4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
SMILESCC(=O)Nc1cccc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)c1
InChIInChI=1S/C26H26FN7O2/c1-17(35)31-21-4-2-3-19(13-21)23-14-22-24(32-23)29-16-30-25(22)33-9-11-34(12-10-33)26(36)28-15-18-5-7-20(27)8-6-18/h2-8,13-14,16H,9-12,15H2,1H3,(H,28,36)(H,31,35)(H,29,30,32)
InChIKeyRFZOJZUGDPBAGI-UHFFFAOYSA-N
XLogP3.75
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide 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 4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide (CID 90114236) is 4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is CC(=O)Nc1cccc(-c2cc3c(N4CCN(C(=O)NCc5ccc(F)cc5)CC4)ncnc3[nH]2)c1.
What is the InChIKey of 4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
The InChIKey is RFZOJZUGDPBAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN7O2/c1-17(35)31-21-4-2-3-19(13-21)23-14-22-24(32-23)29-16-30-25(22)33-9-11-34(12-10-33)26(36)28-15-18-5-7-20(27)8-6-18/h2-8,13-14,16H,9-12,15H2,1H3,(H,28,36)(H,31,35)(H,29,30,32).
What are the key properties of 4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide?
4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-acetamidophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(4-fluorophenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 90114236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).