2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide

C24H26FN7O3 — CID 22060282

IUPAC2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide
SMILESO=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1)NCCN1CCOCC1
InChIInChI=1S/C24H26FN7O3/c25-21-15-28-24(31-23(21)29-19-5-2-6-20(33)14-19)30-18-4-1-3-17(13-18)27-16-22(34)26-7-8-32-9-11-35-12-10-32/h1-6,13-16,33H,7-12H2,(H,26,34)(H2,28,29,30,31)/b27-16+
InChIKeyFMHGEIIMESOFSG-JVWAILMASA-N
MW479.52 g/mol
LogP2.96
Rot. Bonds9

About 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide

2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide (PubChem CID 22060282) has the molecular formula C24H26FN7O3 and a molecular weight of 479.52 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide
PubChem CID22060282
Molecular FormulaC24H26FN7O3
Molecular Weight479.52 g/mol
Exact Mass479.21
IUPAC Name2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide
SMILESO=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1)NCCN1CCOCC1
InChIInChI=1S/C24H26FN7O3/c25-21-15-28-24(31-23(21)29-19-5-2-6-20(33)14-19)30-18-4-1-3-17(13-18)27-16-22(34)26-7-8-32-9-11-35-12-10-32/h1-6,13-16,33H,7-12H2,(H,26,34)(H2,28,29,30,31)/b27-16+
InChIKeyFMHGEIIMESOFSG-JVWAILMASA-N
XLogP2.96
TPSA124.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.52
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Rociletinib
CID 57335384
R-112
CID 9904854
N-[3-[[5-fluoro-2-[4-methoxy-3-(3-morpholin-4-ylpropoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 145989547
N2,N4-bis(3-hydroxyphenyl)-2,4-pyrimidinediamine
CID 10149490
2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]-N-methylacetamide
CID 21029844
Ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate
CID 21029856
N2,N4-bis(3-hydroxyphenyl)-5-trifluoromethyl-2,4-pyrimidinediamine
CID 22060878
N2,N4-bis(3-hydroxyphenyl)-5-methyl-2,4-pyrimidinediamine
CID 22061056
N2-(3,5-dimorpholinophenyl)-N4-(3-methoxyphenyl)-N4-methylpyrimidine-2,4-diamine
CID 25014760
N-(3-((5-fluoro-2-((4-hydroxyphenyl)amino)pyrimidin-4-yl)amino)phenyl)acrylamide
CID 86724331
N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 118352095
N-[3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
CID 118352152

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide?
The IUPAC name of 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide (CID 22060282) is 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide?
The canonical SMILES for 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide is O=C(/C=N/c1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1)NCCN1CCOCC1.
What is the InChIKey of 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide?
The InChIKey is FMHGEIIMESOFSG-JVWAILMASA-N. The full InChI is InChI=1S/C24H26FN7O3/c25-21-15-28-24(31-23(21)29-19-5-2-6-20(33)14-19)30-18-4-1-3-17(13-18)27-16-22(34)26-7-8-32-9-11-35-12-10-32/h1-6,13-16,33H,7-12H2,(H,26,34)(H2,28,29,30,31)/b27-16+.
What are the key properties of 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide?
2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide has a molecular weight of 479.52 g/mol, XLogP of 2.96, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]imino-N-(2-morpholin-4-ylethyl)acetamide is sourced from PubChem (CID 22060282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).