4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

C32H32N8O — CID 142426893

IUPAC4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCNCC3)c2)cn1
InChIInChI=1S/C32H32N8O/c1-22-8-9-25(16-30(22)38-32-34-11-10-29(37-32)24-6-4-3-5-7-24)31(41)36-26-17-27(39-14-12-33-13-15-39)19-28(18-26)40-20-23(2)35-21-40/h3-11,16-21,33H,12-15H2,1-2H3,(H,36,41)(H,34,37,38)
InChIKeyRIMRVERSFDYITK-UHFFFAOYSA-N
MW544.66 g/mol
LogP5.35
Rot. Bonds7

About 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (PubChem CID 142426893) has the molecular formula C32H32N8O and a molecular weight of 544.66 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
PubChem CID142426893
Molecular FormulaC32H32N8O
Molecular Weight544.66 g/mol
Exact Mass544.27
IUPAC Name4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCNCC3)c2)cn1
InChIInChI=1S/C32H32N8O/c1-22-8-9-25(16-30(22)38-32-34-11-10-29(37-32)24-6-4-3-5-7-24)31(41)36-26-17-27(39-14-12-33-13-15-39)19-28(18-26)40-20-23(2)35-21-40/h3-11,16-21,33H,12-15H2,1-2H3,(H,36,41)(H,34,37,38)
InChIKeyRIMRVERSFDYITK-UHFFFAOYSA-N
XLogP5.35
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide (CID 142426893) is 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCNCC3)c2)cn1.
What is the InChIKey of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
The InChIKey is RIMRVERSFDYITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N8O/c1-22-8-9-25(16-30(22)38-32-34-11-10-29(37-32)24-6-4-3-5-7-24)31(41)36-26-17-27(39-14-12-33-13-15-39)19-28(18-26)40-20-23(2)35-21-40/h3-11,16-21,33H,12-15H2,1-2H3,(H,36,41)(H,34,37,38).
What are the key properties of 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide?
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide has a molecular weight of 544.66 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylimidazol-1-yl)-5-piperazin-1-ylphenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 142426893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).