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

C22H22FN5O3 — CID 90244576

IUPACN-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N(C)c2nc(Nc3ccc(OCCO)cc3)ncc2F)c1
InChIInChI=1S/C22H22FN5O3/c1-3-20(30)25-16-5-4-6-17(13-16)28(2)21-19(23)14-24-22(27-21)26-15-7-9-18(10-8-15)31-12-11-29/h3-10,13-14,29H,1,11-12H2,2H3,(H,25,30)(H,24,26,27)
InChIKeyODXILZOZURZRHA-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.62
Rot. Bonds9

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

N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide (PubChem CID 90244576) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
PubChem CID90244576
Molecular FormulaC22H22FN5O3
Molecular Weight423.45 g/mol
Exact Mass423.17
IUPAC NameN-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(N(C)c2nc(Nc3ccc(OCCO)cc3)ncc2F)c1
InChIInChI=1S/C22H22FN5O3/c1-3-20(30)25-16-5-4-6-17(13-16)28(2)21-19(23)14-24-22(27-21)26-15-7-9-18(10-8-15)31-12-11-29/h3-10,13-14,29H,1,11-12H2,2H3,(H,25,30)(H,24,26,27)
InChIKeyODXILZOZURZRHA-UHFFFAOYSA-N
XLogP3.62
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-[3-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
N-[3-[[2-[4-[2-(2-aminoethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028251
N-[3-[[2-[4-chloro-3-(2-hydroxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 143919301
N-[2,4-dideuterio-5-[[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609779
N-[3-[[6-deuterio-5-fluoro-2-[4-[2-(trideuteriomethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609815
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
N-[3-[[5-(1,1-difluoropentyl)-2-[(6-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide
CID 139565426
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate
CID 155514194
N-[3-[[5-(cyclopropen-1-yl)-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 147001769
N-[3-deuterio-5-[[2-[4-[2,2-dideuterio-2-(trideuteriomethoxy)ethoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609900
N-[3-[[2-[4-[(4-amino-1-bicyclo[2.2.2]octanyl)methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174819

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide (CID 90244576) is N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(N(C)c2nc(Nc3ccc(OCCO)cc3)ncc2F)c1.
What is the InChIKey of N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide?
The InChIKey is ODXILZOZURZRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-3-20(30)25-16-5-4-6-17(13-16)28(2)21-19(23)14-24-22(27-21)26-15-7-9-18(10-8-15)31-12-11-29/h3-10,13-14,29H,1,11-12H2,2H3,(H,25,30)(H,24,26,27).
What are the key properties of N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-2-[4-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]-methylamino]phenyl]prop-2-enamide has a molecular weight of 423.45 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 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]-methylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 90244576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).