N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide

C23H21FN6O3 — CID 59174798

IUPACN-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES[C-]#[N+]c1cnc(Nc2ccc(OCCOC)c(F)c2)nc1Nc1cccc(NC(=O)C=C)c1
InChIInChI=1S/C23H21FN6O3/c1-4-21(31)27-15-6-5-7-16(12-15)28-22-19(25-2)14-26-23(30-22)29-17-8-9-20(18(24)13-17)33-11-10-32-3/h4-9,12-14H,1,10-11H2,3H3,(H,27,31)(H2,26,28,29,30)
InChIKeyIVCFXOFPPPOGTD-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.80
Rot. Bonds10

About N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174798) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174798
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC NameN-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES[C-]#[N+]c1cnc(Nc2ccc(OCCOC)c(F)c2)nc1Nc1cccc(NC(=O)C=C)c1
InChIInChI=1S/C23H21FN6O3/c1-4-21(31)27-15-6-5-7-16(12-15)28-22-19(25-2)14-26-23(30-22)29-17-8-9-20(18(24)13-17)33-11-10-32-3/h4-9,12-14H,1,10-11H2,3H3,(H,27,31)(H2,26,28,29,30)
InChIKeyIVCFXOFPPPOGTD-UHFFFAOYSA-N
XLogP4.80
TPSA101.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624
N-[4-[[5-fluoro-2-[3-fluoro-4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174786
4-N-(3-aminophenyl)-5-fluoro-2-N-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]pyrimidine-2,4-diamine;N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 159427069
2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl (2S)-2-amino-3-methylbutanoate
CID 123985771
N-[3-[[5-(cyclopropen-1-yl)-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 147001769
N-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301
[(2R)-2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl] 3-methylbutanoate
CID 89432675
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
N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 126501952

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174798) is N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide is [C-]#[N+]c1cnc(Nc2ccc(OCCOC)c(F)c2)nc1Nc1cccc(NC(=O)C=C)c1.
What is the InChIKey of N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is IVCFXOFPPPOGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-4-21(31)27-15-6-5-7-16(12-15)28-22-19(25-2)14-26-23(30-22)29-17-8-9-20(18(24)13-17)33-11-10-32-3/h4-9,12-14H,1,10-11H2,3H3,(H,27,31)(H2,26,28,29,30).
What are the key properties of N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 448.46 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-fluoro-4-(2-methoxyethoxy)anilino]-5-isocyanopyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).