3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide

C26H21F3N8O — CID 68613655

IUPAC3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cnc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ncc[nH]5)n4)c3)cc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C26H21F3N8O/c1-14-3-4-16(11-21(14)37-25-32-6-5-20(36-25)23-30-7-8-31-23)24(38)35-19-10-17(22-33-13-15(2)34-22)9-18(12-19)26(27,28)29/h3-13H,1-2H3,(H,30,31)(H,33,34)(H,35,38)(H,32,36,37)
InChIKeyQUYUGMSVKDRFCB-UHFFFAOYSA-N
MW518.50 g/mol
LogP5.89
Rot. Bonds6

About 3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 68613655) has the molecular formula C26H21F3N8O and a molecular weight of 518.50 g/mol. Its IUPAC name is 3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID68613655
Molecular FormulaC26H21F3N8O
Molecular Weight518.50 g/mol
Exact Mass518.18
IUPAC Name3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cnc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ncc[nH]5)n4)c3)cc(C(F)(F)F)c2)[nH]1
InChIInChI=1S/C26H21F3N8O/c1-14-3-4-16(11-21(14)37-25-32-6-5-20(36-25)23-30-7-8-31-23)24(38)35-19-10-17(22-33-13-15(2)34-22)9-18(12-19)26(27,28)29/h3-13H,1-2H3,(H,30,31)(H,33,34)(H,35,38)(H,32,36,37)
InChIKeyQUYUGMSVKDRFCB-UHFFFAOYSA-N
XLogP5.89
TPSA124.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 68613655) is 3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cnc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ncc[nH]5)n4)c3)cc(C(F)(F)F)c2)[nH]1.
What is the InChIKey of 3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QUYUGMSVKDRFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N8O/c1-14-3-4-16(11-21(14)37-25-32-6-5-20(36-25)23-30-7-8-31-23)24(38)35-19-10-17(22-33-13-15(2)34-22)9-18(12-19)26(27,28)29/h3-13H,1-2H3,(H,30,31)(H,33,34)(H,35,38)(H,32,36,37).
What are the key properties of 3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 518.50 g/mol, XLogP of 5.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1H-imidazol-2-yl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(5-methyl-1H-imidazol-2-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 68613655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).