N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide

C27H29F3N6O — CID 123524262

IUPACN-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(CC)CC4)cc3)ncc2F)c1
InChIInChI=1S/C27H29F3N6O/c1-3-6-24(37)32-21-8-5-7-19(17-21)27(29,30)25-23(28)18-31-26(34-25)33-20-9-11-22(12-10-20)36-15-13-35(4-2)14-16-36/h3,5-12,17-18H,4,13-16H2,1-2H3,(H,32,37)(H,31,33,34)
InChIKeyCEAMKMUJWDZLOY-UHFFFAOYSA-N
MW510.56 g/mol
LogP5.16
Rot. Bonds8

About N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide

N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide (PubChem CID 123524262) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide
PubChem CID123524262
Molecular FormulaC27H29F3N6O
Molecular Weight510.56 g/mol
Exact Mass510.24
IUPAC NameN-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide
SMILESCC=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(CC)CC4)cc3)ncc2F)c1
InChIInChI=1S/C27H29F3N6O/c1-3-6-24(37)32-21-8-5-7-19(17-21)27(29,30)25-23(28)18-31-26(34-25)33-20-9-11-22(12-10-20)36-15-13-35(4-2)14-16-36/h3,5-12,17-18H,4,13-16H2,1-2H3,(H,32,37)(H,31,33,34)
InChIKeyCEAMKMUJWDZLOY-UHFFFAOYSA-N
XLogP5.16
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[difluoro-[7-(hydroxymethyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-4-yl]methyl]phenyl]but-2-enamide
CID 78140922
N-[3-[[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-2-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[2-[2-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide;N-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 161196847
N-[4-(4-ethylpiperazin-1-yl)phenyl]-8-(2-fluorophenyl)quinazolin-2-amine
CID 141446254
3-fluoro-N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 154060383
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 142373603
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
5-bromo-2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(4-fluorophenyl)pyrimidine-2,4-diamine
CID 142899054
N-[3-[[5-fluoro-2-[4-[(1-propylpyrrolidin-3-yl)amino]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 123286315
(E)-N-[3-[[3-chloro-6-(4-piperazin-1-ylanilino)-2-pyridinyl]oxy]phenyl]but-2-enamide
CID 146696115
N-[3-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269
N-[(3R)-1-[5-chloro-2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]pyrrolidin-3-yl]prop-2-enamide
CID 142729505
methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 174475617

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide?
The IUPAC name of N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide (CID 123524262) is N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide?
The canonical SMILES for N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide is CC=CC(=O)Nc1cccc(C(F)(F)c2nc(Nc3ccc(N4CCN(CC)CC4)cc3)ncc2F)c1.
What is the InChIKey of N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide?
The InChIKey is CEAMKMUJWDZLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/c1-3-6-24(37)32-21-8-5-7-19(17-21)27(29,30)25-23(28)18-31-26(34-25)33-20-9-11-22(12-10-20)36-15-13-35(4-2)14-16-36/h3,5-12,17-18H,4,13-16H2,1-2H3,(H,32,37)(H,31,33,34).
What are the key properties of N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide?
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide has a molecular weight of 510.56 g/mol, XLogP of 5.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]-difluoromethyl]phenyl]but-2-enamide is sourced from PubChem (CID 123524262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).