4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide

C31H31N7O4 — CID 58978310

IUPAC4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
SMILESCNC(=O)CN(CC(=O)NC)C(=O)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C31H31N7O4/c1-20-9-14-24(17-26(20)37-31-34-16-15-25(36-31)21-7-5-4-6-8-21)35-29(41)22-10-12-23(13-11-22)30(42)38(18-27(39)32-2)19-28(40)33-3/h4-17H,18-19H2,1-3H3,(H,32,39)(H,33,40)(H,35,41)(H,34,36,37)
InChIKeyVJOPCAAPVWFFLI-UHFFFAOYSA-N
MW565.63 g/mol
LogP3.38
Rot. Bonds10

About 4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide

4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide (PubChem CID 58978310) has the molecular formula C31H31N7O4 and a molecular weight of 565.63 g/mol. Its IUPAC name is 4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
PubChem CID58978310
Molecular FormulaC31H31N7O4
Molecular Weight565.63 g/mol
Exact Mass565.24
IUPAC Name4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide
SMILESCNC(=O)CN(CC(=O)NC)C(=O)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C31H31N7O4/c1-20-9-14-24(17-26(20)37-31-34-16-15-25(36-31)21-7-5-4-6-8-21)35-29(41)22-10-12-23(13-11-22)30(42)38(18-27(39)32-2)19-28(40)33-3/h4-17H,18-19H2,1-3H3,(H,32,39)(H,33,40)(H,35,41)(H,34,36,37)
InChIKeyVJOPCAAPVWFFLI-UHFFFAOYSA-N
XLogP3.38
TPSA145.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2,2-dimethylpropylamino)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide
CID 162650861
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
4-bromo-N-[4-methyl-3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 69234694
N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-4-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]benzamide
CID 58978259
N-[3-[[4-(4-imidazol-1-ylphenyl)pyrimidin-2-yl]amino]-4-methylphenyl]-4-methylbenzamide
CID 11518257
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 25123232
4-[[2-(dimethylamino)ethylamino]-difluoromethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 11203143
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 56849183
N-[4-methyl-3-[(4-pyrimidin-5-ylpyrimidin-2-yl)amino]phenyl]-4-pentylbenzamide
CID 11597628
4-[(7-chloroquinolin-4-yl)amino]-N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 71656594
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
[3-[2-(5-benzamido-2-methylanilino)pyrimidin-4-yl]pyridin-1-ium-1-yl]methyl pyrrolidine-1-carboxylate
CID 70818368

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide?
The IUPAC name of 4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide (CID 58978310) is 4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide?
The canonical SMILES for 4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide is CNC(=O)CN(CC(=O)NC)C(=O)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide?
The InChIKey is VJOPCAAPVWFFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O4/c1-20-9-14-24(17-26(20)37-31-34-16-15-25(36-31)21-7-5-4-6-8-21)35-29(41)22-10-12-23(13-11-22)30(42)38(18-27(39)32-2)19-28(40)33-3/h4-17H,18-19H2,1-3H3,(H,32,39)(H,33,40)(H,35,41)(H,34,36,37).
What are the key properties of 4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide?
4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide has a molecular weight of 565.63 g/mol, XLogP of 3.38, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-bis[2-(methylamino)-2-oxoethyl]-1-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 58978310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).