N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide

C24H26FN7O2 — CID 118067178

IUPACN-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2O)c1
InChIInChI=1S/C24H26FN7O2/c1-3-22(34)27-16-5-4-6-17(13-16)28-23-21(33)15-26-24(30-23)29-18-7-8-20(19(25)14-18)32-11-9-31(2)10-12-32/h3-8,13-15,33H,1,9-12H2,2H3,(H,27,34)(H2,26,28,29,30)
InChIKeyPXNKTOIFQAUBIJ-UHFFFAOYSA-N
MW463.52 g/mol
LogP3.68
Rot. Bonds7

About N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 118067178) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID118067178
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC NameN-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2O)c1
InChIInChI=1S/C24H26FN7O2/c1-3-22(34)27-16-5-4-6-17(13-16)28-23-21(33)15-26-24(30-23)29-18-7-8-20(19(25)14-18)32-11-9-31(2)10-12-32/h3-8,13-15,33H,1,9-12H2,2H3,(H,27,34)(H2,26,28,29,30)
InChIKeyPXNKTOIFQAUBIJ-UHFFFAOYSA-N
XLogP3.68
TPSA105.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
N-[2-[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-oxopyrido[2,3-d]pyrimidin-8-yl]-4-pyridinyl]prop-2-enamide
CID 122475566
4-(cyclobutylamino)-N-(2,6-difluorophenyl)-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 169088869
N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-3-fluoroanilino]-5-fluoropyrimidin-2-yl]amino]phenyl]propanamide
CID 166477812
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118163015
N-[3-[[5-fluoro-2-[4-[(1-methylpiperidin-4-yl)methoxymethyl]anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 163793982
N-(3-fluoro-4-piperidin-1-ylphenyl)prop-2-enamide
CID 139018785
2-[4-[[5-fluoro-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]ethyl 4-methylpiperazine-1-carbodithioate
CID 155514194
N-[3-[2-[3-fluoro-4-[4-(2-hydroxypropyl)piperazin-1-yl]anilino]-5-oxopyrimido[4,5-d]pyrimidin-8-yl]phenyl]prop-2-enamide
CID 122475609
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 142373603
N-[3-[[5-methylsulfanyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 73438269

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 118067178) is N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2O)c1.
What is the InChIKey of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is PXNKTOIFQAUBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-3-22(34)27-16-5-4-6-17(13-16)28-23-21(33)15-26-24(30-23)29-18-7-8-20(19(25)14-18)32-11-9-31(2)10-12-32/h3-8,13-15,33H,1,9-12H2,2H3,(H,27,34)(H2,26,28,29,30).
What are the key properties of N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 463.52 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 118067178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).