N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

C26H25FN6O2 — CID 141446053

IUPACN-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4=CC(C)N(C)C=C4)cc3)ncc2F)c1
InChIInChI=1S/C26H25FN6O2/c1-4-24(34)29-19-6-5-7-20(15-19)30-25-23(27)16-28-26(32-25)31-18-8-10-21(11-9-18)35-22-12-13-33(3)17(2)14-22/h4-17H,1H2,2-3H3,(H,29,34)(H2,28,30,31,32)
InChIKeyKSGMQLSFDZAXEG-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.34
Rot. Bonds8

About N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 141446053) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID141446053
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC NameN-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4=CC(C)N(C)C=C4)cc3)ncc2F)c1
InChIInChI=1S/C26H25FN6O2/c1-4-24(34)29-19-6-5-7-20(15-19)30-25-23(27)16-28-26(32-25)31-18-8-10-21(11-9-18)35-22-12-13-33(3)17(2)14-22/h4-17H,1H2,2-3H3,(H,29,34)(H2,28,30,31,32)
InChIKeyKSGMQLSFDZAXEG-UHFFFAOYSA-N
XLogP5.34
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.34
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-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
4-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]-N-methyl-N-propan-2-ylpyridine-2-carboxamide
CID 171457586
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-[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-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59504910
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-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163793982
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-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 123286315
N-[3-deuterio-5-[[5-fluoro-2-[4-[1,1,2,2-tetradeuterio-2-(trideuteriomethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609827
N-[3-[[6-deuterio-5-fluoro-2-[4-[2-(trideuteriomethoxy)ethoxy]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609815

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 141446053) is N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OC4=CC(C)N(C)C=C4)cc3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is KSGMQLSFDZAXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-4-24(34)29-19-6-5-7-20(15-19)30-25-23(27)16-28-26(32-25)31-18-8-10-21(11-9-18)35-22-12-13-33(3)17(2)14-22/h4-17H,1H2,2-3H3,(H,29,34)(H2,28,30,31,32).
What are the key properties of N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 472.52 g/mol, XLogP of 5.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-[(1,2-dimethyl-2H-pyridin-4-yl)oxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 141446053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).