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

C21H20FN5O3 — CID 75203907

IUPACN-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCO)cc3)ncc2F)c1
InChIInChI=1S/C21H20FN5O3/c1-2-19(29)24-15-4-3-5-16(12-15)25-20-18(22)13-23-21(27-20)26-14-6-8-17(9-7-14)30-11-10-28/h2-9,12-13,28H,1,10-11H2,(H,24,29)(H2,23,25,26,27)
InChIKeyYMOOOFWJEKBCIZ-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.60
Rot. Bonds9

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

N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 75203907) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID75203907
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC NameN-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCO)cc3)ncc2F)c1
InChIInChI=1S/C21H20FN5O3/c1-2-19(29)24-15-4-3-5-16(12-15)25-20-18(22)13-23-21(27-20)26-14-6-8-17(9-7-14)30-11-10-28/h2-9,12-13,28H,1,10-11H2,(H,24,29)(H2,23,25,26,27)
InChIKeyYMOOOFWJEKBCIZ-UHFFFAOYSA-N
XLogP3.60
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 75203907) is N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCO)cc3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is YMOOOFWJEKBCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-2-19(29)24-15-4-3-5-16(12-15)25-20-18(22)13-23-21(27-20)26-14-6-8-17(9-7-14)30-11-10-28/h2-9,12-13,28H,1,10-11H2,(H,24,29)(H2,23,25,26,27).
What are the key properties of N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 409.42 g/mol, XLogP of 3.60, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 75203907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).