3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide

C34H28F3N7O2 — CID 59452694

IUPAC3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide
SMILESCN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cc(F)cc5F)c4)nc4ccccn34)n2)c1
InChIInChI=1S/C34H28F3N7O2/c1-43(2)15-16-46-25-10-6-9-24(20-25)39-34-38-13-12-28(40-34)32-30(41-29-11-3-4-14-44(29)32)21-7-5-8-22(17-21)33(45)42-31-26(36)18-23(35)19-27(31)37/h3-14,17-20H,15-16H2,1-2H3,(H,42,45)(H,38,39,40)
InChIKeyWTWCKEAQEJKCEA-UHFFFAOYSA-N
MW623.64 g/mol
LogP6.81
Rot. Bonds10

About 3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide

3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide (PubChem CID 59452694) has the molecular formula C34H28F3N7O2 and a molecular weight of 623.64 g/mol. Its IUPAC name is 3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide.

Molecular Properties

Compound Name3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide
PubChem CID59452694
Molecular FormulaC34H28F3N7O2
Molecular Weight623.64 g/mol
Exact Mass623.23
IUPAC Name3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide
SMILESCN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cc(F)cc5F)c4)nc4ccccn34)n2)c1
InChIInChI=1S/C34H28F3N7O2/c1-43(2)15-16-46-25-10-6-9-24(20-25)39-34-38-13-12-28(40-34)32-30(41-29-11-3-4-14-44(29)32)21-7-5-8-22(17-21)33(45)42-31-26(36)18-23(35)19-27(31)37/h3-14,17-20H,15-16H2,1-2H3,(H,42,45)(H,38,39,40)
InChIKeyWTWCKEAQEJKCEA-UHFFFAOYSA-N
XLogP6.81
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.64
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide?
The IUPAC name of 3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide (CID 59452694) is 3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide.
What is the SMILES notation for 3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide?
The canonical SMILES for 3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide is CN(C)CCOc1cccc(Nc2nccc(-c3c(-c4cccc(C(=O)Nc5c(F)cc(F)cc5F)c4)nc4ccccn34)n2)c1.
What is the InChIKey of 3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide?
The InChIKey is WTWCKEAQEJKCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F3N7O2/c1-43(2)15-16-46-25-10-6-9-24(20-25)39-34-38-13-12-28(40-34)32-30(41-29-11-3-4-14-44(29)32)21-7-5-8-22(17-21)33(45)42-31-26(36)18-23(35)19-27(31)37/h3-14,17-20H,15-16H2,1-2H3,(H,42,45)(H,38,39,40).
What are the key properties of 3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide?
3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide has a molecular weight of 623.64 g/mol, XLogP of 6.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[3-[2-(dimethylamino)ethoxy]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,4,6-trifluorophenyl)benzamide is sourced from PubChem (CID 59452694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).