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

C29H26F3N7O2 — CID 46880098

IUPACN-[3-[[1-[6-(2-methoxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIInChI=1S/C29H26F3N7O2/c1-18-10-11-21(36-27(40)19-6-5-7-20(14-19)29(30,31)32)15-23(18)38-28-37-22-8-3-4-9-24(22)39(28)26-16-25(34-17-35-26)33-12-13-41-2/h3-11,14-17H,12-13H2,1-2H3,(H,36,40)(H,37,38)(H,33,34,35)
InChIKeyWLXHZMYOVDOALX-UHFFFAOYSA-N
MW561.57 g/mol
LogP6.20
Rot. Bonds9

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

N-[3-[[1-[6-(2-methoxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 46880098) has the molecular formula C29H26F3N7O2 and a molecular weight of 561.57 g/mol. Its IUPAC name is N-[3-[[1-[6-(2-methoxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[6-(2-methoxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID46880098
Molecular FormulaC29H26F3N7O2
Molecular Weight561.57 g/mol
Exact Mass561.21
IUPAC NameN-[3-[[1-[6-(2-methoxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1
InChIInChI=1S/C29H26F3N7O2/c1-18-10-11-21(36-27(40)19-6-5-7-20(14-19)29(30,31)32)15-23(18)38-28-37-22-8-3-4-9-24(22)39(28)26-16-25(34-17-35-26)33-12-13-41-2/h3-11,14-17H,12-13H2,1-2H3,(H,36,40)(H,37,38)(H,33,34,35)
InChIKeyWLXHZMYOVDOALX-UHFFFAOYSA-N
XLogP6.20
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.57
LogP ≤ 56.20
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[6-(2-methoxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[6-(2-methoxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 46880098) is N-[3-[[1-[6-(2-methoxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[6-(2-methoxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[6-(2-methoxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is COCCNc1cc(-n2c(Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)nc3ccccc32)ncn1.
What is the InChIKey of N-[3-[[1-[6-(2-methoxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WLXHZMYOVDOALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O2/c1-18-10-11-21(36-27(40)19-6-5-7-20(14-19)29(30,31)32)15-23(18)38-28-37-22-8-3-4-9-24(22)39(28)26-16-25(34-17-35-26)33-12-13-41-2/h3-11,14-17H,12-13H2,1-2H3,(H,36,40)(H,37,38)(H,33,34,35).
What are the key properties of N-[3-[[1-[6-(2-methoxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[1-[6-(2-methoxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 561.57 g/mol, XLogP of 6.20, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[6-(2-methoxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 46880098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).