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

C28H24F3N7O2 — CID 15949889

IUPACN-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCO)ncn1
InChIInChI=1S/C28H24F3N7O2/c1-17-9-10-20(35-26(40)18-5-4-6-19(13-18)28(29,30)31)14-22(17)37-27-36-21-7-2-3-8-23(21)38(27)25-15-24(32-11-12-39)33-16-34-25/h2-10,13-16,39H,11-12H2,1H3,(H,35,40)(H,36,37)(H,32,33,34)
InChIKeyHHVUDVWMACNSOB-UHFFFAOYSA-N
MW547.54 g/mol
LogP5.54
Rot. Bonds8

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

N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 15949889) has the molecular formula C28H24F3N7O2 and a molecular weight of 547.54 g/mol. Its IUPAC name is N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID15949889
Molecular FormulaC28H24F3N7O2
Molecular Weight547.54 g/mol
Exact Mass547.19
IUPAC NameN-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCO)ncn1
InChIInChI=1S/C28H24F3N7O2/c1-17-9-10-20(35-26(40)18-5-4-6-19(13-18)28(29,30)31)14-22(17)37-27-36-21-7-2-3-8-23(21)38(27)25-15-24(32-11-12-39)33-16-34-25/h2-10,13-16,39H,11-12H2,1H3,(H,35,40)(H,36,37)(H,32,33,34)
InChIKeyHHVUDVWMACNSOB-UHFFFAOYSA-N
XLogP5.54
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 55.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 15949889) is N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(NCCO)ncn1.
What is the InChIKey of N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HHVUDVWMACNSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O2/c1-17-9-10-20(35-26(40)18-5-4-6-19(13-18)28(29,30)31)14-22(17)37-27-36-21-7-2-3-8-23(21)38(27)25-15-24(32-11-12-39)33-16-34-25/h2-10,13-16,39H,11-12H2,1H3,(H,35,40)(H,36,37)(H,32,33,34).
What are the key properties of N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 547.54 g/mol, XLogP of 5.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]benzimidazol-2-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 15949889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).