3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine

C89H109F3N22O2 — CID 158869681

IUPAC3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine
SMILESCCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1.CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C)cc(OC)c3)nc3ccccc32)ncn1.CCc1ccc(C)c(Nc2nc3ccccc3n2-c2cc(NCCCCN(CC)CC)ncn2)c1
InChIInChI=1S/C34H37F3N8O.C28H37N7.C27H35N7O/c1-4-44(5-2)18-9-8-17-38-30-21-31(40-22-39-30)45-29-14-7-6-13-27(29)42-33(45)43-28-19-24(16-15-23(28)3)32(46)41-26-12-10-11-25(20-26)34(35,36)37;1-5-22-15-14-21(4)24(18-22)33-28-32-23-12-8-9-13-25(23)35(28)27-19-26(30-20-31-27)29-16-10-11-17-34(6-2)7-3;1-5-33(6-2)14-10-9-13-28-25-18-26(30-19-29-25)34-24-12-8-7-11-23(24)32-27(34)31-21-15-20(3)16-22(17-21)35-4/h6-7,10-16,19-22H,4-5,8-9,17-18H2,1-3H3,(H,41,46)(H,42,43)(H,38,39,40);8-9,12-15,18-20H,5-7,10-11,16-17H2,1-4H3,(H,32,33)(H,29,30,31);7-8,11-12,15-19H,5-6,9-10,13-14H2,1-4H3,(H,31,32)(H,28,29,30)
InChIKeyJBRNDIYKSLXOQE-UHFFFAOYSA-N
MW1576.00 g/mol
LogP19.05
Rot. Bonds37

About 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine

3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine (PubChem CID 158869681) has the molecular formula C89H109F3N22O2 and a molecular weight of 1576.00 g/mol. Its IUPAC name is 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine.

Molecular Properties

Compound Name3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine
PubChem CID158869681
Molecular FormulaC89H109F3N22O2
Molecular Weight1576.00 g/mol
Exact Mass1574.91
IUPAC Name3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine
SMILESCCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1.CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C)cc(OC)c3)nc3ccccc32)ncn1.CCc1ccc(C)c(Nc2nc3ccccc3n2-c2cc(NCCCCN(CC)CC)ncn2)c1
InChIInChI=1S/C34H37F3N8O.C28H37N7.C27H35N7O/c1-4-44(5-2)18-9-8-17-38-30-21-31(40-22-39-30)45-29-14-7-6-13-27(29)42-33(45)43-28-19-24(16-15-23(28)3)32(46)41-26-12-10-11-25(20-26)34(35,36)37;1-5-22-15-14-21(4)24(18-22)33-28-32-23-12-8-9-13-25(23)35(28)27-19-26(30-20-31-27)29-16-10-11-17-34(6-2)7-3;1-5-33(6-2)14-10-9-13-28-25-18-26(30-19-29-25)34-24-12-8-7-11-23(24)32-27(34)31-21-15-20(3)16-22(17-21)35-4/h6-7,10-16,19-22H,4-5,8-9,17-18H2,1-3H3,(H,41,46)(H,42,43)(H,38,39,40);8-9,12-15,18-20H,5-7,10-11,16-17H2,1-4H3,(H,32,33)(H,29,30,31);7-8,11-12,15-19H,5-6,9-10,13-14H2,1-4H3,(H,31,32)(H,28,29,30)
InChIKeyJBRNDIYKSLXOQE-UHFFFAOYSA-N
XLogP19.05
TPSA251.03 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001576.00
LogP ≤ 519.05
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine with MolForge

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Related Compounds

3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide
CID 46879440
N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide
CID 71057119
N-[3-[[1-[6-[[4-(2-hydroxyethyl)piperazin-1-yl]amino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 15950060
3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11526081
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829132
N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 15949048
N-[4-methyl-3-[[1-[6-[3-(4-methylpiperazin-1-yl)propylamino]-2-oxo-1H-pyrimidin-4-yl]benzimidazol-2-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 151638144
N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide
CID 25129040
N-[3-[7-[3-(diethylamino)propylamino]-4-ethyl-2-oxopyrimido[4,5-d]pyrimidin-3-yl]-5-methoxyphenyl]-3-(trifluoromethyl)benzamide
CID 68804864
4-methyl-3-[[1-[6-[(4-methylpiperazin-1-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 154204693
2-[(6-methoxypyrimidin-4-yl)amino]-N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazole-6-carboxamide
CID 25151331
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-methyl-3-[(3-pyrimidin-4-yl-2-pyridinyl)amino]benzamide
CID 11662975

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine?
The IUPAC name of 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine (CID 158869681) is 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine.
What is the SMILES notation for 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine?
The canonical SMILES for 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine is CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1.CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C)cc(OC)c3)nc3ccccc32)ncn1.CCc1ccc(C)c(Nc2nc3ccccc3n2-c2cc(NCCCCN(CC)CC)ncn2)c1.
What is the InChIKey of 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine?
The InChIKey is JBRNDIYKSLXOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N8O.C28H37N7.C27H35N7O/c1-4-44(5-2)18-9-8-17-38-30-21-31(40-22-39-30)45-29-14-7-6-13-27(29)42-33(45)43-28-19-24(16-15-23(28)3)32(46)41-26-12-10-11-25(20-26)34(35,36)37;1-5-22-15-14-21(4)24(18-22)33-28-32-23-12-8-9-13-25(23)35(28)27-19-26(30-20-31-27)29-16-10-11-17-34(6-2)7-3;1-5-33(6-2)14-10-9-13-28-25-18-26(30-19-29-25)34-24-12-8-7-11-23(24)32-27(34)31-21-15-20(3)16-22(17-21)35-4/h6-7,10-16,19-22H,4-5,8-9,17-18H2,1-3H3,(H,41,46)(H,42,43)(H,38,39,40);8-9,12-15,18-20H,5-7,10-11,16-17H2,1-4H3,(H,32,33)(H,29,30,31);7-8,11-12,15-19H,5-6,9-10,13-14H2,1-4H3,(H,31,32)(H,28,29,30).
What are the key properties of 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine?
3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine has a molecular weight of 1576.00 g/mol, XLogP of 19.05, 37 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;N',N'-diethyl-N-[6-[2-(5-ethyl-2-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine;N',N'-diethyl-N-[6-[2-(3-methoxy-5-methylanilino)benzimidazol-1-yl]pyrimidin-4-yl]butane-1,4-diamine is sourced from PubChem (CID 158869681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).