N-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide

C25H27FN8O — CID 144601982

IUPACN-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide
SMILES[H]/N=C/c1c(N)nc(Nc2ccc(F)c(N3CCN(C)CC3)c2)nc1-c1cccc(NC(=O)C=C)c1
InChIInChI=1S/C25H27FN8O/c1-3-22(35)29-17-6-4-5-16(13-17)23-19(15-27)24(28)32-25(31-23)30-18-7-8-20(26)21(14-18)34-11-9-33(2)10-12-34/h3-8,13-15,27H,1,9-12H2,2H3,(H,29,35)(H3,28,30,31,32)/b27-15+
InChIKeyRDECXONXADYFIO-JFLMPSFJSA-N
MW474.54 g/mol
LogP3.48
Rot. Bonds7

About N-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide

N-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide (PubChem CID 144601982) has the molecular formula C25H27FN8O and a molecular weight of 474.54 g/mol. Its IUPAC name is N-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide
PubChem CID144601982
Molecular FormulaC25H27FN8O
Molecular Weight474.54 g/mol
Exact Mass474.23
IUPAC NameN-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide
SMILES[H]/N=C/c1c(N)nc(Nc2ccc(F)c(N3CCN(C)CC3)c2)nc1-c1cccc(NC(=O)C=C)c1
InChIInChI=1S/C25H27FN8O/c1-3-22(35)29-17-6-4-5-16(13-17)23-19(15-27)24(28)32-25(31-23)30-18-7-8-20(26)21(14-18)34-11-9-33(2)10-12-34/h3-8,13-15,27H,1,9-12H2,2H3,(H,29,35)(H3,28,30,31,32)/b27-15+
InChIKeyRDECXONXADYFIO-JFLMPSFJSA-N
XLogP3.48
TPSA123.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(4-fluoro-3-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361361
N-[3-[5-chloro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118354491
N-[3-[[2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]-5-hydroxypyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 118067178
N-[3-[2-[3-(4-methylpiperazin-1-yl)anilino]-6-(trifluoromethoxy)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361564
N-[3-[2-[3-(4-iodopiperazin-1-yl)anilino]-5-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987292
N-[5-[6-amino-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]purin-9-yl]-2-fluorophenyl]prop-2-enamide
CID 118420633
N-[2-fluoro-5-[5-fluoro-2-(4-fluoro-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361636
N-[3-[6-[4-hydroxy-3-(4-iodopiperazin-1-yl)anilino]-1H-pyrazolo[3,4-d]pyrimidin-4-yl]phenyl]prop-2-enamide
CID 154987232
8-(3-aminophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]quinazolin-2-amine;methane;N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]prop-2-enamide;prop-2-enoyl chloride
CID 162105137
N-[3-[5-chloro-2-(4-hydroxy-3-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]prop-2-enamide
CID 118361445
N-[3-[4-amino-2-[(6-morpholin-4-yl-3-pyridinyl)amino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118162922
N-[3-[2-[3-fluoro-4-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]anilino]quinazolin-8-yl]phenyl]prop-2-enamide
CID 118163015

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide (CID 144601982) is N-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide is [H]/N=C/c1c(N)nc(Nc2ccc(F)c(N3CCN(C)CC3)c2)nc1-c1cccc(NC(=O)C=C)c1.
What is the InChIKey of N-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide?
The InChIKey is RDECXONXADYFIO-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H27FN8O/c1-3-22(35)29-17-6-4-5-16(13-17)23-19(15-27)24(28)32-25(31-23)30-18-7-8-20(26)21(14-18)34-11-9-33(2)10-12-34/h3-8,13-15,27H,1,9-12H2,2H3,(H,29,35)(H3,28,30,31,32)/b27-15+.
What are the key properties of N-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide?
N-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide has a molecular weight of 474.54 g/mol, XLogP of 3.48, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-2-[4-fluoro-3-(4-methylpiperazin-1-yl)anilino]-5-methanimidoylpyrimidin-4-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 144601982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).