N-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

C28H33FN6O2 — CID 129028244

IUPACN-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC4(CCN)CCCCC4)cc3)ncc2F)c1
InChIInChI=1S/C28H33FN6O2/c1-2-25(36)32-21-7-6-8-22(17-21)33-26-24(29)18-31-27(35-26)34-20-9-11-23(12-10-20)37-19-28(15-16-30)13-4-3-5-14-28/h2,6-12,17-18H,1,3-5,13-16,19,30H2,(H,32,36)(H2,31,33,34,35)
InChIKeyUCDSYNQEXMAXRC-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.91
Rot. Bonds11

About N-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 129028244) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID129028244
Molecular FormulaC28H33FN6O2
Molecular Weight504.61 g/mol
Exact Mass504.26
IUPAC NameN-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC4(CCN)CCCCC4)cc3)ncc2F)c1
InChIInChI=1S/C28H33FN6O2/c1-2-25(36)32-21-7-6-8-22(17-21)33-26-24(29)18-31-27(35-26)34-20-9-11-23(12-10-20)37-19-28(15-16-30)13-4-3-5-14-28/h2,6-12,17-18H,1,3-5,13-16,19,30H2,(H,32,36)(H2,31,33,34,35)
InChIKeyUCDSYNQEXMAXRC-UHFFFAOYSA-N
XLogP5.91
TPSA114.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.91
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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Related Compounds

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-(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-[[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-[[2-[4-(2,2-dideuterio-2-methoxyethoxy)anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 71609775
N-[3-[[5-fluoro-4-[4-[(3S)-oxolan-3-yl]oxyanilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59504910
N-[3-[[5-fluoro-2-[3-(trifluoromethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 59174451
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate
CID 155514194
[(2R)-2-[2-fluoro-4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl] 3-methylbutanoate
CID 89432675
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-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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 129028244) is N-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCC4(CCN)CCCCC4)cc3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is UCDSYNQEXMAXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-2-25(36)32-21-7-6-8-22(17-21)33-26-24(29)18-31-27(35-26)34-20-9-11-23(12-10-20)37-19-28(15-16-30)13-4-3-5-14-28/h2,6-12,17-18H,1,3-5,13-16,19,30H2,(H,32,36)(H2,31,33,34,35).
What are the key properties of N-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 504.61 g/mol, XLogP of 5.91, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-[[1-(2-aminoethyl)cyclohexyl]methoxy]anilino]-5-fluoropyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 129028244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).