N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

C40H40F2N8O4S — CID 59452863

IUPACN-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C40H40F2N8O4S/c1-4-54-34-25-33(49-19-17-48(18-20-49)21-22-55(3,52)53)26(2)23-32(34)45-40-43-15-14-31(44-40)38-36(46-35-13-5-6-16-50(35)38)27-9-7-10-28(24-27)39(51)47-37-29(41)11-8-12-30(37)42/h5-16,23-25H,4,17-22H2,1-3H3,(H,47,51)(H,43,44,45)
InChIKeyQZWUFSOCTRROPU-UHFFFAOYSA-N
MW766.88 g/mol
LogP6.61
Rot. Bonds12

About N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide

N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452863) has the molecular formula C40H40F2N8O4S and a molecular weight of 766.88 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452863
Molecular FormulaC40H40F2N8O4S
Molecular Weight766.88 g/mol
Exact Mass766.29
IUPAC NameN-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C40H40F2N8O4S/c1-4-54-34-25-33(49-19-17-48(18-20-49)21-22-55(3,52)53)26(2)23-32(34)45-40-43-15-14-31(44-40)38-36(46-35-13-5-6-16-50(35)38)27-9-7-10-28(24-27)39(51)47-37-29(41)11-8-12-30(37)42/h5-16,23-25H,4,17-22H2,1-3H3,(H,47,51)(H,43,44,45)
InChIKeyQZWUFSOCTRROPU-UHFFFAOYSA-N
XLogP6.61
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.88
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452863) is N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCOc1cc(N2CCN(CCS(C)(=O)=O)CC2)c(C)cc1Nc1nccc(-c2c(-c3cccc(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is QZWUFSOCTRROPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N8O4S/c1-4-54-34-25-33(49-19-17-48(18-20-49)21-22-55(3,52)53)26(2)23-32(34)45-40-43-15-14-31(44-40)38-36(46-35-13-5-6-16-50(35)38)27-9-7-10-28(24-27)39(51)47-37-29(41)11-8-12-30(37)42/h5-16,23-25H,4,17-22H2,1-3H3,(H,47,51)(H,43,44,45).
What are the key properties of N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 766.88 g/mol, XLogP of 6.61, 12 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-[2-ethoxy-5-methyl-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).