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

C22H21ClFN5O3 — CID 59174375

IUPACN-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCOC)c3)ncc2F)c1
InChIInChI=1S/C22H21ClFN5O3/c1-3-20(30)26-14-5-4-6-15(11-14)27-21-18(24)13-25-22(29-21)28-16-7-8-17(23)19(12-16)32-10-9-31-2/h3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29)
InChIKeyWHFJYOFTDFOGST-UHFFFAOYSA-N
MW457.89 g/mol
LogP4.91
Rot. Bonds10

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

N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 59174375) has the molecular formula C22H21ClFN5O3 and a molecular weight of 457.89 g/mol. Its IUPAC name is N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID59174375
Molecular FormulaC22H21ClFN5O3
Molecular Weight457.89 g/mol
Exact Mass457.13
IUPAC NameN-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCOC)c3)ncc2F)c1
InChIInChI=1S/C22H21ClFN5O3/c1-3-20(30)26-14-5-4-6-15(11-14)27-21-18(24)13-25-22(29-21)28-16-7-8-17(23)19(12-16)32-10-9-31-2/h3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29)
InChIKeyWHFJYOFTDFOGST-UHFFFAOYSA-N
XLogP4.91
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.89
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 59174375) is N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Cl)c(OCCOC)c3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is WHFJYOFTDFOGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O3/c1-3-20(30)26-14-5-4-6-15(11-14)27-21-18(24)13-25-22(29-21)28-16-7-8-17(23)19(12-16)32-10-9-31-2/h3-8,11-13H,1,9-10H2,2H3,(H,26,30)(H2,25,27,28,29).
What are the key properties of N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 457.89 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-chloro-3-(2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59174375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).