N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide

C30H25FN6O4 — CID 166625820

IUPACN-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3F)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIInChI=1S/C30H25FN6O4/c1-3-26(38)33-20-7-6-8-21(17-20)37-28-25(35-27(29(37)39)23-9-4-5-10-24(23)31)18-32-30(36-28)34-19-11-13-22(14-12-19)41-16-15-40-2/h3-14,17-18H,1,15-16H2,2H3,(H,33,38)(H,32,34,36)
InChIKeyIJONDZVYIBNTDX-UHFFFAOYSA-N
MW552.57 g/mol
LogP4.88
Rot. Bonds10

About N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide

N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide (PubChem CID 166625820) has the molecular formula C30H25FN6O4 and a molecular weight of 552.57 g/mol. Its IUPAC name is N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
PubChem CID166625820
Molecular FormulaC30H25FN6O4
Molecular Weight552.57 g/mol
Exact Mass552.19
IUPAC NameN-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3F)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1
InChIInChI=1S/C30H25FN6O4/c1-3-26(38)33-20-7-6-8-21(17-20)37-28-25(35-27(29(37)39)23-9-4-5-10-24(23)31)18-32-30(36-28)34-19-11-13-22(14-12-19)41-16-15-40-2/h3-14,17-18H,1,15-16H2,2H3,(H,33,38)(H,32,34,36)
InChIKeyIJONDZVYIBNTDX-UHFFFAOYSA-N
XLogP4.88
TPSA120.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.57
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]methyl]phenyl]prop-2-enamide
CID 126501952
N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609779
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-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 72713172
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-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 90244576
N-[3-[[6-deuterio-5-fluoro-2-[4-[2-(trideuteriomethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609815
N-[3-[2-[(4-acetamidocyclohexa-1,3-dien-1-yl)amino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide
CID 163969656
N-[3-[[7-fluoro-4-[4-(2-methoxyethoxy)anilino]-1,1-dimethyl-3-oxo-2H-pyrrolo[3,4-c]pyridin-6-yl]amino]phenyl]prop-2-enamide
CID 146344605
N-[3-[[5-fluoro-2-[3-fluoro-4-[2-(2-methoxyethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174624

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide (CID 166625820) is N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(=O)c(-c3ccccc3F)nc3cnc(Nc4ccc(OCCOC)cc4)nc32)c1.
What is the InChIKey of N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
The InChIKey is IJONDZVYIBNTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O4/c1-3-26(38)33-20-7-6-8-21(17-20)37-28-25(35-27(29(37)39)23-9-4-5-10-24(23)31)18-32-30(36-28)34-19-11-13-22(14-12-19)41-16-15-40-2/h3-14,17-18H,1,15-16H2,2H3,(H,33,38)(H,32,34,36).
What are the key properties of N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide?
N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide has a molecular weight of 552.57 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-(2-fluorophenyl)-2-[4-(2-methoxyethoxy)anilino]-7-oxopteridin-8-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 166625820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).