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

C41H41F2N7O5S — CID 59452802

IUPACN-(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
SMILESCCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(C4CCN(CCSOOC)CC4)cc3OC)n2)cc1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C41H41F2N7O5S/c1-4-54-34-14-12-28(24-29(34)40(51)48-38-30(42)8-7-9-31(38)43)37-39(50-19-6-5-10-36(50)47-37)33-15-18-44-41(46-33)45-32-13-11-27(25-35(32)52-2)26-16-20-49(21-17-26)22-23-56-55-53-3/h5-15,18-19,24-26H,4,16-17,20-23H2,1-3H3,(H,48,51)(H,44,45,46)
InChIKeyDQHBXUUAZCJFNP-UHFFFAOYSA-N
MW781.89 g/mol
LogP8.55
Rot. Bonds15

About 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

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 (PubChem CID 59452802) has the molecular formula C41H41F2N7O5S and a molecular weight of 781.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID59452802
Molecular FormulaC41H41F2N7O5S
Molecular Weight781.89 g/mol
Exact Mass781.29
IUPAC NameN-(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
SMILESCCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(C4CCN(CCSOOC)CC4)cc3OC)n2)cc1C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C41H41F2N7O5S/c1-4-54-34-14-12-28(24-29(34)40(51)48-38-30(42)8-7-9-31(38)43)37-39(50-19-6-5-10-36(50)47-37)33-15-18-44-41(46-33)45-32-13-11-27(25-35(32)52-2)26-16-20-49(21-17-26)22-23-56-55-53-3/h5-15,18-19,24-26H,4,16-17,20-23H2,1-3H3,(H,48,51)(H,44,45,46)
InChIKeyDQHBXUUAZCJFNP-UHFFFAOYSA-N
XLogP8.55
TPSA124.37 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500781.89
LogP ≤ 58.55
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-ethoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 59452585
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)-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
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
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-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
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)-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
N-(2,6-difluorophenyl)-3-[3-[2-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide
CID 25123829
3-[3-[2-[4-[4-(azepan-1-yl)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]-N-(2,6-difluorophenyl)benzamide
CID 59452832

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1ccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(C4CCN(CCSOOC)CC4)cc3OC)n2)cc1C(=O)Nc1c(F)cccc1F.
What is the InChIKey of 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?
The InChIKey is DQHBXUUAZCJFNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41F2N7O5S/c1-4-54-34-14-12-28(24-29(34)40(51)48-38-30(42)8-7-9-31(38)43)37-39(50-19-6-5-10-36(50)47-37)33-15-18-44-41(46-33)45-32-13-11-27(25-35(32)52-2)26-16-20-49(21-17-26)22-23-56-55-53-3/h5-15,18-19,24-26H,4,16-17,20-23H2,1-3H3,(H,48,51)(H,44,45,46).
What are the key properties of 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?
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 has a molecular weight of 781.89 g/mol, XLogP of 8.55, 15 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-methoxy-4-[1-(2-methylperoxysulfanylethyl)piperidin-4-yl]anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]benzamide is sourced from PubChem (CID 59452802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).