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

C42H43F2N7O5S — CID 59452585

IUPACN-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-ethoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1cc(C2CCN(CCSOOC)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OCC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H43F2N7O5S/c1-4-54-35-15-13-29(25-30(35)41(52)49-39-31(43)9-8-10-32(39)44)38-40(51-20-7-6-11-37(51)48-38)34-16-19-45-42(47-34)46-33-14-12-28(26-36(33)55-5-2)27-17-21-50(22-18-27)23-24-57-56-53-3/h6-16,19-20,25-27H,4-5,17-18,21-24H2,1-3H3,(H,49,52)(H,45,46,47)
InChIKeySFKZREQGISBYGC-UHFFFAOYSA-N
MW795.91 g/mol
LogP8.94
Rot. Bonds16

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

N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-ethoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (PubChem CID 59452585) has the molecular formula C42H43F2N7O5S and a molecular weight of 795.91 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-ethoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-ethoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
PubChem CID59452585
Molecular FormulaC42H43F2N7O5S
Molecular Weight795.91 g/mol
Exact Mass795.30
IUPAC NameN-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-ethoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
SMILESCCOc1cc(C2CCN(CCSOOC)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OCC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1
InChIInChI=1S/C42H43F2N7O5S/c1-4-54-35-15-13-29(25-30(35)41(52)49-39-31(43)9-8-10-32(39)44)38-40(51-20-7-6-11-37(51)48-38)34-16-19-45-42(47-34)46-33-14-12-28(26-36(33)55-5-2)27-17-21-50(22-18-27)23-24-57-56-53-3/h6-16,19-20,25-27H,4-5,17-18,21-24H2,1-3H3,(H,49,52)(H,45,46,47)
InChIKeySFKZREQGISBYGC-UHFFFAOYSA-N
XLogP8.94
TPSA124.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.91
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452802
N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-4-(1-propylpiperidin-4-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452573
N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-4-[1-(2-methylpropyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452723
N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-methoxy-4-(4-propylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452957
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-fluoroethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452746
N-(2,6-difluorophenyl)-5-[3-[2-[2-ethoxy-5-methyl-4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
CID 59860271
sulfanyl 3-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]-4-ethoxyphenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-ethoxycyclohexa-2,4-dien-1-yl]piperidin-1-yl]propanoate
CID 89218169
N-(2,6-difluorophenyl)-5-[3-[2-[5-ethyl-2-methoxy-4-[4-(2-methylsulfonylethyl)piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-2-methoxybenzamide
CID 59452582
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-4-[4-[1-(2-methylsulfonylethyl)piperidin-4-yl]piperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452695
2-tert-butyl-4-[4-[4-[[4-[2-[3-[(2,6-difluorophenyl)carbamoyl]phenyl]imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]piperidine-1-carboxylic acid
CID 68668514
N-(2,6-difluorophenyl)-3-[3-[2-[2-ethoxy-5-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 71165205
N-(2,6-difluorophenyl)-2-methoxy-5-[3-[2-[2-methoxy-4-[(3S)-4-(2-methylsulfonylethyl)-3-propan-2-ylpiperazin-1-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452920

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-ethoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-ethoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide (CID 59452585) is N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-ethoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-ethoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-ethoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is CCOc1cc(C2CCN(CCSOOC)CC2)ccc1Nc1nccc(-c2c(-c3ccc(OCC)c(C(=O)Nc4c(F)cccc4F)c3)nc3ccccn23)n1.
What is the InChIKey of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-ethoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
The InChIKey is SFKZREQGISBYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43F2N7O5S/c1-4-54-35-15-13-29(25-30(35)41(52)49-39-31(43)9-8-10-32(39)44)38-40(51-20-7-6-11-37(51)48-38)34-16-19-45-42(47-34)46-33-14-12-28(26-36(33)55-5-2)27-17-21-50(22-18-27)23-24-57-56-53-3/h6-16,19-20,25-27H,4-5,17-18,21-24H2,1-3H3,(H,49,52)(H,45,46,47).
What are the key properties of N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-ethoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide?
N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-ethoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide has a molecular weight of 795.91 g/mol, XLogP of 8.94, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-2-ethoxy-5-[3-[2-[2-ethoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).