4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C30H32FN7O — CID 25017304

IUPAC4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(CCF)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C30H32FN7O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21H2,1H3,(H,34,39)(H,33,35,36)
InChIKeyIJJBQXDUBAQHKQ-UHFFFAOYSA-N
MW525.63 g/mol
LogP4.93
Rot. Bonds9

About 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 25017304) has the molecular formula C30H32FN7O and a molecular weight of 525.63 g/mol. Its IUPAC name is 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID25017304
Molecular FormulaC30H32FN7O
Molecular Weight525.63 g/mol
Exact Mass525.27
IUPAC Name4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(CCF)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C30H32FN7O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21H2,1H3,(H,34,39)(H,33,35,36)
InChIKeyIJJBQXDUBAQHKQ-UHFFFAOYSA-N
XLogP4.93
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.63
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide 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-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 25017304) is 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(CCF)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is IJJBQXDUBAQHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN7O/c1-22-4-9-26(19-28(22)36-30-33-13-10-27(35-30)25-3-2-12-32-20-25)34-29(39)24-7-5-23(6-8-24)21-38-17-15-37(14-11-31)16-18-38/h2-10,12-13,19-20H,11,14-18,21H2,1H3,(H,34,39)(H,33,35,36).
What are the key properties of 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 525.63 g/mol, XLogP of 4.93, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluoroethyl)piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 25017304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).