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

C34H37F3N8O — CID 15950141

IUPACN-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)CCCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(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)43-28-20-26(16-15-23(28)3)41-32(46)24-11-10-12-25(19-24)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)
InChIKeyFITNUKNIUJHPPH-UHFFFAOYSA-N
MW630.72 g/mol
LogP7.67
Rot. Bonds13

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

N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 15950141) has the molecular formula C34H37F3N8O and a molecular weight of 630.72 g/mol. Its IUPAC name is N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID15950141
Molecular FormulaC34H37F3N8O
Molecular Weight630.72 g/mol
Exact Mass630.30
IUPAC NameN-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCCN(CC)CCCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(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)43-28-20-26(16-15-23(28)3)41-32(46)24-11-10-12-25(19-24)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)
InChIKeyFITNUKNIUJHPPH-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 N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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

Launch Full Analysis

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-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 15950141) is N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is CCN(CC)CCCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)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-(trifluoromethyl)benzamide?
The InChIKey is FITNUKNIUJHPPH-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)43-28-20-26(16-15-23(28)3)41-32(46)24-11-10-12-25(19-24)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 N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)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 N-[3-[[1-[6-[4-(diethylamino)butylamino]pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 15950141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).