N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine

C33H36N8 — CID 154587025

IUPACN-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine
SMILESCc1cn(-c2cc(NCc3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1
InChIInChI=1S/C33H36N8/c1-24-9-10-26(17-32(24)38-33-34-12-11-31(37-33)27-7-5-4-6-8-27)21-35-28-18-29(40-15-13-39(3)14-16-40)20-30(19-28)41-22-25(2)36-23-41/h4-12,17-20,22-23,35H,13-16,21H2,1-3H3,(H,34,37,38)
InChIKeyRXKXSRFRJROUCL-UHFFFAOYSA-N
MW544.71 g/mol
LogP6.05
Rot. Bonds8

About N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine

N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine (PubChem CID 154587025) has the molecular formula C33H36N8 and a molecular weight of 544.71 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine
PubChem CID154587025
Molecular FormulaC33H36N8
Molecular Weight544.71 g/mol
Exact Mass544.31
IUPAC NameN-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine
SMILESCc1cn(-c2cc(NCc3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1
InChIInChI=1S/C33H36N8/c1-24-9-10-26(17-32(24)38-33-34-12-11-31(37-33)27-7-5-4-6-8-27)21-35-28-18-29(40-15-13-39(3)14-16-40)20-30(19-28)41-22-25(2)36-23-41/h4-12,17-20,22-23,35H,13-16,21H2,1-3H3,(H,34,37,38)
InChIKeyRXKXSRFRJROUCL-UHFFFAOYSA-N
XLogP6.05
TPSA74.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)phenyl]-3-[(4-phenylpyrimidin-2-yl)amino]benzamide
CID 135331304
N-(2,5-dimethylphenyl)-4-phenylpyrimidin-2-amine
CID 20772068
N-[2-methyl-5-[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]triazol-1-yl]phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 56643500
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 158097560
methanesulfonic acid;4-methyl-1-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-N-(4-pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 174725368
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-pyridin-3-ylpyrimidin-2-amine
CID 91409436
4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;2,2,2-trifluoroacetic acid
CID 171390255
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 59154232
2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]ethanone
CID 161134962
[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-oxoazanium
CID 123180980
cyclohexanecarboxylic acid;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 90214521
N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;propane;bis(N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)
CID 161040635

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine?
The IUPAC name of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine (CID 154587025) is N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine.
What is the SMILES notation for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine?
The canonical SMILES for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine is Cc1cn(-c2cc(NCc3ccc(C)c(Nc4nccc(-c5ccccc5)n4)c3)cc(N3CCN(C)CC3)c2)cn1.
What is the InChIKey of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine?
The InChIKey is RXKXSRFRJROUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8/c1-24-9-10-26(17-32(24)38-33-34-12-11-31(37-33)27-7-5-4-6-8-27)21-35-28-18-29(40-15-13-39(3)14-16-40)20-30(19-28)41-22-25(2)36-23-41/h4-12,17-20,22-23,35H,13-16,21H2,1-3H3,(H,34,37,38).
What are the key properties of N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine?
N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine has a molecular weight of 544.71 g/mol, XLogP of 6.05, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(4-methylpiperazin-1-yl)anilino]methyl]phenyl]-4-phenylpyrimidin-2-amine is sourced from PubChem (CID 154587025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).