methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate

C23H24F2N6O2 — CID 162721135

IUPACmethyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2F)c1
InChIInChI=1S/C23H24F2N6O2/c1-30-8-10-31(11-9-30)20-7-6-17(13-18(20)24)28-23-26-14-19(25)21(29-23)27-16-5-3-4-15(12-16)22(32)33-2/h3-7,12-14H,8-11H2,1-2H3,(H2,26,27,28,29)
InChIKeyADTZYWIJTBOYFB-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.78
Rot. Bonds6

About methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate

methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate (PubChem CID 162721135) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
PubChem CID162721135
Molecular FormulaC23H24F2N6O2
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Namemethyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2F)c1
InChIInChI=1S/C23H24F2N6O2/c1-30-8-10-31(11-9-30)20-7-6-17(13-18(20)24)28-23-26-14-19(25)21(29-23)27-16-5-3-4-15(12-16)22(32)33-2/h3-7,12-14H,8-11H2,1-2H3,(H2,26,27,28,29)
InChIKeyADTZYWIJTBOYFB-UHFFFAOYSA-N
XLogP3.78
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate (CID 162721135) is methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)ncc2F)c1.
What is the InChIKey of methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is ADTZYWIJTBOYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c1-30-8-10-31(11-9-30)20-7-6-17(13-18(20)24)28-23-26-14-19(25)21(29-23)27-16-5-3-4-15(12-16)22(32)33-2/h3-7,12-14H,8-11H2,1-2H3,(H2,26,27,28,29).
What are the key properties of methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate?
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 454.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 162721135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).