3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide

C34H40N8O — CID 46879440

IUPAC3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide
SMILESCCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C)c4)ccc3C)nc3ccccc32)ncn1
InChIInChI=1S/C34H40N8O/c1-5-41(6-2)19-10-9-18-35-31-22-32(37-23-36-31)42-30-15-8-7-14-28(30)39-34(42)40-29-21-26(17-16-25(29)4)33(43)38-27-13-11-12-24(3)20-27/h7-8,11-17,20-23H,5-6,9-10,18-19H2,1-4H3,(H,38,43)(H,39,40)(H,35,36,37)
InChIKeyMFMWEMNCORMIPH-UHFFFAOYSA-N
MW576.75 g/mol
LogP6.96
Rot. Bonds13

About 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide

3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide (PubChem CID 46879440) has the molecular formula C34H40N8O and a molecular weight of 576.75 g/mol. Its IUPAC name is 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide
PubChem CID46879440
Molecular FormulaC34H40N8O
Molecular Weight576.75 g/mol
Exact Mass576.33
IUPAC Name3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide
SMILESCCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C)c4)ccc3C)nc3ccccc32)ncn1
InChIInChI=1S/C34H40N8O/c1-5-41(6-2)19-10-9-18-35-31-22-32(37-23-36-31)42-30-15-8-7-14-28(30)39-34(42)40-29-21-26(17-16-25(29)4)33(43)38-27-13-11-12-24(3)20-27/h7-8,11-17,20-23H,5-6,9-10,18-19H2,1-4H3,(H,38,43)(H,39,40)(H,35,36,37)
InChIKeyMFMWEMNCORMIPH-UHFFFAOYSA-N
XLogP6.96
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.75
LogP ≤ 56.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide
CID 71057119
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
N-[6-[2-(3,5-dimethoxyanilino)benzimidazol-1-yl]pyrimidin-4-yl]-N',N'-diethylbutane-1,4-diamine
CID 59822457
3-[2-[4-[3-(diethylamino)propylcarbamoyl]anilino]benzimidazol-1-yl]-N-methylbenzamide
CID 73051934
N-[3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methylphenyl]-3-(4-ethylpiperazin-1-yl)-5-(trifluoromethyl)benzamide
CID 15949048
N-(3-methylphenyl)-2-(propylamino)pyridine-4-carboxamide
CID 62172134
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
4-methyl-N-(3-methylphenyl)-3-[(2-pyridin-3-ylquinazolin-4-yl)amino]benzamide
CID 164973560
3-[[1-[6-(cyclopropylamino)pyrimidin-4-yl]imidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 11526081
3-[1-[3-(diethylamino)propyl]benzimidazol-2-yl]-N-methylbenzamide
CID 175453655
3-[2-[3-(diethylamino)propylamino]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 58829132
N-(2-tert-butyl-4-pyridinyl)-4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzamide
CID 25131424

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-methylphenyl)benzamide?
The IUPAC name of 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide (CID 46879440) is 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide.
What is the SMILES notation for 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide?
The canonical SMILES for 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide is CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C)c4)ccc3C)nc3ccccc32)ncn1.
What is the InChIKey of 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide?
The InChIKey is MFMWEMNCORMIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N8O/c1-5-41(6-2)19-10-9-18-35-31-22-32(37-23-36-31)42-30-15-8-7-14-28(30)39-34(42)40-29-21-26(17-16-25(29)4)33(43)38-27-13-11-12-24(3)20-27/h7-8,11-17,20-23H,5-6,9-10,18-19H2,1-4H3,(H,38,43)(H,39,40)(H,35,36,37).
What are the key properties of 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide?
3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide has a molecular weight of 576.75 g/mol, XLogP of 6.96, 13 rotatable bonds, 3 hydrogen bond donors, and 8 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-methylphenyl)benzamide is sourced from PubChem (CID 46879440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).