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

C34H37F3N8O — CID 46220496

IUPAC3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIInChI=1S/C34H37F3N8O/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/h6-7,10-16,19-22H,4-5,8-9,17-18H2,1-3H3,(H,41,46)(H,42,43)(H,38,39,40)
InChIKeyNITOVUIHLVISSN-UHFFFAOYSA-N
MW630.72 g/mol
LogP7.67
Rot. Bonds13

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

3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 46220496) has the molecular formula C34H37F3N8O and a molecular weight of 630.72 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.

Molecular Properties

Compound Name3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID46220496
Molecular FormulaC34H37F3N8O
Molecular Weight630.72 g/mol
Exact Mass630.30
IUPAC Name3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIInChI=1S/C34H37F3N8O/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/h6-7,10-16,19-22H,4-5,8-9,17-18H2,1-3H3,(H,41,46)(H,42,43)(H,38,39,40)
InChIKeyNITOVUIHLVISSN-UHFFFAOYSA-N
XLogP7.67
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.72
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nilotinib
CID 644241
Idelalisib
CID 11625818
Radotinib
CID 16063245
Acalisib
CID 11618268
IC 87114
CID 9908783
[1-(3-Methylphenyl)-5-benzimidazolyl]-(1-piperidinyl)methanone
CID 3243760
Nilotinib Hydrochloride Anhydrous
CID 16006490
10-[2-(Dimethylamino)ethylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
CID 438569
N-{3-[3-(Dimethylamino)propyl]-5-(Trifluoromethyl)phenyl}-4-Methyl-3-[(3-Pyrimidin-4-Ylpyridin-2-Yl)amino]benzamide
CID 11497471
4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-ylamino)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 11518031
Purfalcamine
CID 24762166
10-[2-(Diethylamino)ethylamino]-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
CID 371512

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?
The IUPAC name of 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 46220496) is 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
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?
The canonical SMILES for 3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is CCN(CC)CCCCNc1cc(-n2c(Nc3cc(C(=O)Nc4cccc(C(F)(F)F)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-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NITOVUIHLVISSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N8O/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/h6-7,10-16,19-22H,4-5,8-9,17-18H2,1-3H3,(H,41,46)(H,42,43)(H,38,39,40).
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?
3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 630.72 g/mol, XLogP of 7.67, 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-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 46220496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).