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

C34H39FN8O — CID 71057119

IUPACN-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide
SMILESCCN(CC)CCCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(CF)c4)ccc3C)nc3ccccc32)ncn1
InChIInChI=1S/C34H39FN8O/c1-4-42(5-2)18-9-8-17-36-31-21-32(38-23-37-31)43-30-14-7-6-13-28(30)40-34(43)41-29-20-27(16-15-24(29)3)39-33(44)26-12-10-11-25(19-26)22-35/h6-7,10-16,19-21,23H,4-5,8-9,17-18,22H2,1-3H3,(H,39,44)(H,40,41)(H,36,37,38)
InChIKeyJUGYWIQYTHODLW-UHFFFAOYSA-N
MW594.74 g/mol
LogP7.12
Rot. Bonds14

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

N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide (PubChem CID 71057119) has the molecular formula C34H39FN8O and a molecular weight of 594.74 g/mol. Its IUPAC name is N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide
PubChem CID71057119
Molecular FormulaC34H39FN8O
Molecular Weight594.74 g/mol
Exact Mass594.32
IUPAC NameN-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide
SMILESCCN(CC)CCCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(CF)c4)ccc3C)nc3ccccc32)ncn1
InChIInChI=1S/C34H39FN8O/c1-4-42(5-2)18-9-8-17-36-31-21-32(38-23-37-31)43-30-14-7-6-13-28(30)40-34(43)41-29-20-27(16-15-24(29)3)39-33(44)26-12-10-11-25(19-26)22-35/h6-7,10-16,19-21,23H,4-5,8-9,17-18,22H2,1-3H3,(H,39,44)(H,40,41)(H,36,37,38)
InChIKeyJUGYWIQYTHODLW-UHFFFAOYSA-N
XLogP7.12
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 57.12
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

3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-(3-methylphenyl)benzamide
CID 46879440
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
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
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-[[3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide
CID 71102657
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
3-[2-[4-[3-(diethylamino)propylcarbamoyl]anilino]benzimidazol-1-yl]-N-methylbenzamide
CID 73051934
N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
CID 90719951
N-[4-methyl-3-[[2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]benzamide
CID 91211398
N-[1-[2-(diethylamino)ethyl]benzimidazol-2-yl]-3-(methylsulfonylmethyl)benzamide
CID 46823553
3-(2-cyanopropan-2-yl)-N-[4-methyl-3-[[2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]phenyl]benzamide
CID 25132815

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide (CID 71057119) is N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide is CCN(CC)CCCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(CF)c4)ccc3C)nc3ccccc32)ncn1.
What is the InChIKey of N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide?
The InChIKey is JUGYWIQYTHODLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN8O/c1-4-42(5-2)18-9-8-17-36-31-21-32(38-23-37-31)43-30-14-7-6-13-28(30)40-34(43)41-29-20-27(16-15-24(29)3)39-33(44)26-12-10-11-25(19-26)22-35/h6-7,10-16,19-21,23H,4-5,8-9,17-18,22H2,1-3H3,(H,39,44)(H,40,41)(H,36,37,38).
What are the key properties of N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide?
N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide has a molecular weight of 594.74 g/mol, XLogP of 7.12, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)benzamide is sourced from PubChem (CID 71057119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).