N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide

C33H32FN7O3 — CID 166068665

IUPACN-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)c3)n2)cc1
InChIInChI=1S/C33H32FN7O3/c1-43-17-18-44-27-15-13-24(14-16-27)39-33-37-21-28(34)31(41-33)38-26-6-4-5-25(19-26)36-20-22-9-11-23(12-10-22)32(42)40-30-8-3-2-7-29(30)35/h2-16,19,21,36H,17-18,20,35H2,1H3,(H,40,42)(H2,37,38,39,41)
InChIKeyDCFAKRLEOAWCED-UHFFFAOYSA-N
MW593.66 g/mol
LogP6.57
Rot. Bonds13

About N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide

N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide (PubChem CID 166068665) has the molecular formula C33H32FN7O3 and a molecular weight of 593.66 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide
PubChem CID166068665
Molecular FormulaC33H32FN7O3
Molecular Weight593.66 g/mol
Exact Mass593.26
IUPAC NameN-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide
SMILESCOCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)c3)n2)cc1
InChIInChI=1S/C33H32FN7O3/c1-43-17-18-44-27-15-13-24(14-16-27)39-33-37-21-28(34)31(41-33)38-26-6-4-5-25(19-26)36-20-22-9-11-23(12-10-22)32(42)40-30-8-3-2-7-29(30)35/h2-16,19,21,36H,17-18,20,35H2,1H3,(H,40,42)(H2,37,38,39,41)
InChIKeyDCFAKRLEOAWCED-UHFFFAOYSA-N
XLogP6.57
TPSA135.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.66
LogP ≤ 56.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-aminophenyl)-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]octanediamide
CID 166068666
4-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]-N-hydroxybutanamide
CID 166068658
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895
4-N-(3-aminophenyl)-5-fluoro-2-N-[4-(2-methoxyethoxymethoxy)phenyl]pyrimidine-2,4-diamine
CID 86724329
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
2,3,4,5-tetrafluoro-N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-6-(fluoromethyl)benzenesulfonamide
CID 169274895
N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609779
N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028251
5-fluoro-2-N-[4-(2-methoxyethoxy)phenyl]-4-N-(2-propylphenyl)pyrimidine-2,4-diamine
CID 156742595
N-[3-[[5-fluoro-2-(4-propoxyanilino)pyrimidin-4-yl]amino]phenyl]-2,3-dihydroxypropanamide
CID 118179233
1-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]-2-methylprop-2-en-1-one
CID 59174417
N-(2-aminophenyl)-4-[(3,5-dimethylanilino)methyl]benzamide
CID 22478639

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide (CID 166068665) is N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide is COCCOc1ccc(Nc2ncc(F)c(Nc3cccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)c3)n2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide?
The InChIKey is DCFAKRLEOAWCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O3/c1-43-17-18-44-27-15-13-24(14-16-27)39-33-37-21-28(34)31(41-33)38-26-6-4-5-25(19-26)36-20-22-9-11-23(12-10-22)32(42)40-30-8-3-2-7-29(30)35/h2-16,19,21,36H,17-18,20,35H2,1H3,(H,40,42)(H2,37,38,39,41).
What are the key properties of N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide?
N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide has a molecular weight of 593.66 g/mol, XLogP of 6.57, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]anilino]methyl]benzamide is sourced from PubChem (CID 166068665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).