N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C23H22FN5O3 — CID 59504910

IUPACN-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(O[C@H]4CCOC4)cc3)n2)c1
InChIInChI=1S/C23H22FN5O3/c1-2-21(30)26-16-4-3-5-17(12-16)28-23-25-13-20(24)22(29-23)27-15-6-8-18(9-7-15)32-19-10-11-31-14-19/h2-9,12-13,19H,1,10-11,14H2,(H,26,30)(H2,25,27,28,29)/t19-/m0/s1
InChIKeyLRPHBWPBHAKHGB-IBGZPJMESA-N
MW435.46 g/mol
LogP4.40
Rot. Bonds8

About N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 59504910) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 g/mol. Its IUPAC name is N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID59504910
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC NameN-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(O[C@H]4CCOC4)cc3)n2)c1
InChIInChI=1S/C23H22FN5O3/c1-2-21(30)26-16-4-3-5-17(12-16)28-23-25-13-20(24)22(29-23)27-15-6-8-18(9-7-15)32-19-10-11-31-14-19/h2-9,12-13,19H,1,10-11,14H2,(H,26,30)(H2,25,27,28,29)/t19-/m0/s1
InChIKeyLRPHBWPBHAKHGB-IBGZPJMESA-N
XLogP4.40
TPSA97.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.40
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-[[2-[4-chloro-3-[(3R)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174407
N-[3-[[2-[4-(1-bicyclo[2.2.2]octanylmethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;molecular nitrogen
CID 159555595
N-[3-[[2-[4-chloro-3-(3-hydroxy-2,2-dimethylpropyl)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-(1-hydroxypropan-2-yloxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 161308624
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
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-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
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-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 129028244
N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 141446053
N-[3-[[2-[4-chloro-3-(2,3-dihydroxypropoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-chloro-3-[(3S)-oxolan-3-yl]oxyanilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-fluoro-2-[3-fluoro-4-[[(2S,4R)-4-hydroxypyrrolidin-2-yl]methoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 161093462
N-[3-[[2-[4-[2-(4-amino-1-bicyclo[2.2.2]octanyl)-2-oxoethyl]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 153244397
N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163793982

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 59504910) is N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ncc(F)c(Nc3ccc(O[C@H]4CCOC4)cc3)n2)c1.
What is the InChIKey of N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is LRPHBWPBHAKHGB-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-2-21(30)26-16-4-3-5-17(12-16)28-23-25-13-20(24)22(29-23)27-15-6-8-18(9-7-15)32-19-10-11-31-14-19/h2-9,12-13,19H,1,10-11,14H2,(H,26,30)(H2,25,27,28,29)/t19-/m0/s1.
What are the key properties of N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 435.46 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 59504910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).