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

C26H20F3N7O — CID 15950311

IUPAC3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C26H20F3N7O/c1-15-9-10-16(24(37)33-18-6-4-5-17(12-18)26(27,28)29)11-20(15)35-25-34-19-7-2-3-8-21(19)36(25)23-13-22(30)31-14-32-23/h2-14H,1H3,(H,33,37)(H,34,35)(H2,30,31,32)
InChIKeyLAXDODUPLVBDLC-UHFFFAOYSA-N
MW503.49 g/mol
LogP5.72
Rot. Bonds5

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

3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 15950311) has the molecular formula C26H20F3N7O and a molecular weight of 503.49 g/mol. Its IUPAC name is 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID15950311
Molecular FormulaC26H20F3N7O
Molecular Weight503.49 g/mol
Exact Mass503.17
IUPAC Name3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1
InChIInChI=1S/C26H20F3N7O/c1-15-9-10-16(24(37)33-18-6-4-5-17(12-18)26(27,28)29)11-20(15)35-25-34-19-7-2-3-8-21(19)36(25)23-13-22(30)31-14-32-23/h2-14H,1H3,(H,33,37)(H,34,35)(H2,30,31,32)
InChIKeyLAXDODUPLVBDLC-UHFFFAOYSA-N
XLogP5.72
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.49
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 15950311) is 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc2ccccc2n1-c1cc(N)ncn1.
What is the InChIKey of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is LAXDODUPLVBDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O/c1-15-9-10-16(24(37)33-18-6-4-5-17(12-18)26(27,28)29)11-20(15)35-25-34-19-7-2-3-8-21(19)36(25)23-13-22(30)31-14-32-23/h2-14H,1H3,(H,33,37)(H,34,35)(H2,30,31,32).
What are the key properties of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 503.49 g/mol, XLogP of 5.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 15950311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).