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

C23H25N5O3S — CID 73438218

IUPACN-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfanylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2SC)c1
InChIInChI=1S/C23H25N5O3S/c1-4-21(29)25-17-6-5-7-18(14-17)26-22-20(32-3)15-24-23(28-22)27-16-8-10-19(11-9-16)31-13-12-30-2/h4-11,14-15H,1,12-13H2,2-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyUMZPHFMLFCWUKR-UHFFFAOYSA-N
MW451.55 g/mol
LogP4.84
Rot. Bonds11

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

N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfanylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 73438218) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfanylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfanylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID73438218
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC NameN-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfanylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2SC)c1
InChIInChI=1S/C23H25N5O3S/c1-4-21(29)25-17-6-5-7-18(14-17)26-22-20(32-3)15-24-23(28-22)27-16-8-10-19(11-9-16)31-13-12-30-2/h4-11,14-15H,1,12-13H2,2-3H3,(H,25,29)(H2,24,26,27,28)
InChIKeyUMZPHFMLFCWUKR-UHFFFAOYSA-N
XLogP4.84
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfanylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfanylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 73438218) is N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfanylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfanylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfanylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2SC)c1.
What is the InChIKey of N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfanylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is UMZPHFMLFCWUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-4-21(29)25-17-6-5-7-18(14-17)26-22-20(32-3)15-24-23(28-22)27-16-8-10-19(11-9-16)31-13-12-30-2/h4-11,14-15H,1,12-13H2,2-3H3,(H,25,29)(H2,24,26,27,28).
What are the key properties of N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfanylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfanylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 451.55 g/mol, XLogP of 4.84, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(2-methoxyethoxy)anilino]-5-methylsulfanylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 73438218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).