N-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C36H29F2N9O3 — CID 59452885

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(-c2nnc(CN(C)C)o2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C36H29F2N9O3/c1-46(2)20-30-44-45-35(50-30)23-13-14-26(28(19-23)49-3)40-36-39-16-15-27(41-36)33-31(42-29-12-4-5-17-47(29)33)21-8-6-9-22(18-21)34(48)43-32-24(37)10-7-11-25(32)38/h4-19H,20H2,1-3H3,(H,43,48)(H,39,40,41)
InChIKeyHAANAGIFGHDJLU-UHFFFAOYSA-N
MW673.68 g/mol
LogP6.85
Rot. Bonds10

About N-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452885) has the molecular formula C36H29F2N9O3 and a molecular weight of 673.68 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452885
Molecular FormulaC36H29F2N9O3
Molecular Weight673.68 g/mol
Exact Mass673.24
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCOc1cc(-c2nnc(CN(C)C)o2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C36H29F2N9O3/c1-46(2)20-30-44-45-35(50-30)23-13-14-26(28(19-23)49-3)40-36-39-16-15-27(41-36)33-31(42-29-12-4-5-17-47(29)33)21-8-6-9-22(18-21)34(48)43-32-24(37)10-7-11-25(32)38/h4-19H,20H2,1-3H3,(H,43,48)(H,39,40,41)
InChIKeyHAANAGIFGHDJLU-UHFFFAOYSA-N
XLogP6.85
TPSA135.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500673.68
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452885) is N-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is COc1cc(-c2nnc(CN(C)C)o2)ccc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is HAANAGIFGHDJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F2N9O3/c1-46(2)20-30-44-45-35(50-30)23-13-14-26(28(19-23)49-3)40-36-39-16-15-27(41-36)33-31(42-29-12-4-5-17-47(29)33)21-8-6-9-22(18-21)34(48)43-32-24(37)10-7-11-25(32)38/h4-19H,20H2,1-3H3,(H,43,48)(H,39,40,41).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 673.68 g/mol, XLogP of 6.85, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-3-[3-[2-[4-[5-[(dimethylamino)methyl]-1,3,4-oxadiazol-2-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).