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

C23H25FN6O2 — CID 162721140

IUPACmethyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2F)c1
InChIInChI=1S/C23H25FN6O2/c1-29-10-12-30(13-11-29)19-8-6-17(7-9-19)27-23-25-15-20(24)21(28-23)26-18-5-3-4-16(14-18)22(31)32-2/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,27,28)
InChIKeyJJWBDQGBXLHGJA-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.64
Rot. Bonds6

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

methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate (PubChem CID 162721140) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
PubChem CID162721140
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Namemethyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2F)c1
InChIInChI=1S/C23H25FN6O2/c1-29-10-12-30(13-11-29)19-8-6-17(7-9-19)27-23-25-15-20(24)21(28-23)26-18-5-3-4-16(14-18)22(31)32-2/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,27,28)
InChIKeyJJWBDQGBXLHGJA-UHFFFAOYSA-N
XLogP3.64
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.64
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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Related Compounds

methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214030
4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094000
3,3-dimethyl-1-[3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]butan-1-one
CID 58412707
4-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-hydroxybenzamide
CID 163214027
methyl 4-[4-[[5-fluoro-2-[3-[2-(methylamino)-2-oxoethoxy]anilino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 174475617
2-[3-[[5-fluoro-4-(4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]phenoxy]-N-methylacetamide
CID 118729110
methyl 2-[4-(4-methylpiperazin-1-yl)anilino]-5,5-dioxo-6H-pyrimido[5,4-c][2,1]benzothiazine-8-carboxylate
CID 71208011
methyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate
CID 89434786
ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 145296677
3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 22060808
4-N-[3-(2,3-dihydropyrrol-1-yl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 71196180

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate (CID 162721140) is methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2F)c1.
What is the InChIKey of methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is JJWBDQGBXLHGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-29-10-12-30(13-11-29)19-8-6-17(7-9-19)27-23-25-15-20(24)21(28-23)26-18-5-3-4-16(14-18)22(31)32-2/h3-9,14-15H,10-13H2,1-2H3,(H2,25,26,27,28).
What are the key properties of methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate?
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 436.49 g/mol, XLogP of 3.64, 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-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 162721140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).