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

C41H45N9O2 — CID 24897063

IUPAC4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)c4ccc(CN5CCN(C)CC5)cc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C41H45N9O2/c1-30-5-14-36(26-38(30)46-41-43-17-15-37(45-41)35-4-3-16-42-27-35)44-39(51)33-10-6-31(7-11-33)29-49-22-24-50(25-23-49)40(52)34-12-8-32(9-13-34)28-48-20-18-47(2)19-21-48/h3-17,26-27H,18-25,28-29H2,1-2H3,(H,44,51)(H,43,45,46)
InChIKeyQYEVQCZGRHGGMH-UHFFFAOYSA-N
MW695.87 g/mol
LogP5.55
Rot. Bonds10

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

4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 24897063) has the molecular formula C41H45N9O2 and a molecular weight of 695.87 g/mol. Its IUPAC name is 4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID24897063
Molecular FormulaC41H45N9O2
Molecular Weight695.87 g/mol
Exact Mass695.37
IUPAC Name4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)c4ccc(CN5CCN(C)CC5)cc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C41H45N9O2/c1-30-5-14-36(26-38(30)46-41-43-17-15-37(45-41)35-4-3-16-42-27-35)44-39(51)33-10-6-31(7-11-33)29-49-22-24-50(25-23-49)40(52)34-12-8-32(9-13-34)28-48-20-18-47(2)19-21-48/h3-17,26-27H,18-25,28-29H2,1-2H3,(H,44,51)(H,43,45,46)
InChIKeyQYEVQCZGRHGGMH-UHFFFAOYSA-N
XLogP5.55
TPSA109.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.87
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 24897063) is 4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]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-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C(=O)c4ccc(CN5CCN(C)CC5)cc4)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is QYEVQCZGRHGGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N9O2/c1-30-5-14-36(26-38(30)46-41-43-17-15-37(45-41)35-4-3-16-42-27-35)44-39(51)33-10-6-31(7-11-33)29-49-22-24-50(25-23-49)40(52)34-12-8-32(9-13-34)28-48-20-18-47(2)19-21-48/h3-17,26-27H,18-25,28-29H2,1-2H3,(H,44,51)(H,43,45,46).
What are the key properties of 4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 695.87 g/mol, XLogP of 5.55, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 24897063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).