2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide

C43H39F4N13O4 — CID 91207174

IUPAC2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide
SMILESCNC(=O)Nc1ccc(-c2cnc3c(NCCNC(=O)CN(C(=O)NC)c4ccc(-c5cnc6c(NCCCO)nc7cc(F)c(F)cc7n56)cc4)nc4cc(F)c(F)cc4n23)cc1
InChIInChI=1S/C43H39F4N13O4/c1-48-42(63)55-25-8-4-23(5-9-25)35-20-54-41-39(57-32-17-28(45)30(47)19-34(32)59(35)41)52-14-13-50-37(62)22-58(43(64)49-2)26-10-6-24(7-11-26)36-21-53-40-38(51-12-3-15-61)56-31-16-27(44)29(46)18-33(31)60(36)40/h4-11,16-21,61H,3,12-15,22H2,1-2H3,(H,49,64)(H,50,62)(H,51,56)(H,52,57)(H2,48,55,63)
InChIKeySWRLFQNFRHVFQX-UHFFFAOYSA-N
MW877.86 g/mol
LogP5.89
Rot. Bonds14

About 2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide

2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide (PubChem CID 91207174) has the molecular formula C43H39F4N13O4 and a molecular weight of 877.86 g/mol. Its IUPAC name is 2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide
PubChem CID91207174
Molecular FormulaC43H39F4N13O4
Molecular Weight877.86 g/mol
Exact Mass877.32
IUPAC Name2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide
SMILESCNC(=O)Nc1ccc(-c2cnc3c(NCCNC(=O)CN(C(=O)NC)c4ccc(-c5cnc6c(NCCCO)nc7cc(F)c(F)cc7n56)cc4)nc4cc(F)c(F)cc4n23)cc1
InChIInChI=1S/C43H39F4N13O4/c1-48-42(63)55-25-8-4-23(5-9-25)35-20-54-41-39(57-32-17-28(45)30(47)19-34(32)59(35)41)52-14-13-50-37(62)22-58(43(64)49-2)26-10-6-24(7-11-26)36-21-53-40-38(51-12-3-15-61)56-31-16-27(44)29(46)18-33(31)60(36)40/h4-11,16-21,61H,3,12-15,22H2,1-2H3,(H,49,64)(H,50,62)(H,51,56)(H,52,57)(H2,48,55,63)
InChIKeySWRLFQNFRHVFQX-UHFFFAOYSA-N
XLogP5.89
TPSA207.24 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500877.86
LogP ≤ 55.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide with MolForge

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Related Compounds

2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
CID 124114481
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-hydroxyethanone
CID 118700794
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 124114324
2-(dimethylamino)-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
CID 124114516
US10696678, Example 21
CID 129102642
US11351170, Example 2
CID 137513247
1,1-bis(2-hydroxyethyl)-3-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-a]pyrazin-5-yl]phenyl]urea
CID 86345680
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-morpholin-4-ylethanone
CID 124114319
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-3-hydroxypropan-1-one
CID 130196659
1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-(methylamino)ethanone
CID 130196660
2-amino-1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone
CID 130196661

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide?
The IUPAC name of 2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide (CID 91207174) is 2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for 2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for 2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide is CNC(=O)Nc1ccc(-c2cnc3c(NCCNC(=O)CN(C(=O)NC)c4ccc(-c5cnc6c(NCCCO)nc7cc(F)c(F)cc7n56)cc4)nc4cc(F)c(F)cc4n23)cc1.
What is the InChIKey of 2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide?
The InChIKey is SWRLFQNFRHVFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39F4N13O4/c1-48-42(63)55-25-8-4-23(5-9-25)35-20-54-41-39(57-32-17-28(45)30(47)19-34(32)59(35)41)52-14-13-50-37(62)22-58(43(64)49-2)26-10-6-24(7-11-26)36-21-53-40-38(51-12-3-15-61)56-31-16-27(44)29(46)18-33(31)60(36)40/h4-11,16-21,61H,3,12-15,22H2,1-2H3,(H,49,64)(H,50,62)(H,51,56)(H,52,57)(H2,48,55,63).
What are the key properties of 2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide?
2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide has a molecular weight of 877.86 g/mol, XLogP of 5.89, 14 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7,8-difluoro-4-(3-hydroxypropylamino)imidazo[1,2-a]quinoxalin-1-yl]-N-(methylcarbamoyl)anilino]-N-[2-[[7,8-difluoro-1-[4-(methylcarbamoylamino)phenyl]imidazo[1,2-a]quinoxalin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 91207174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).