1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone

C26H25F2N5O2 — CID 159071203

IUPAC1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncnc(Oc4ccc5c(c4F)C=C(C)C5)c3F)cc2)CC1
InChIInChI=1S/C26H25F2N5O2/c1-16-13-18-3-8-22(23(27)21(18)14-16)35-26-24(28)25(29-15-30-26)31-19-4-6-20(7-5-19)33-11-9-32(10-12-33)17(2)34/h3-8,14-15H,9-13H2,1-2H3,(H,29,30,31)
InChIKeyMFGXZJACOSPFEE-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.92
Rot. Bonds5

About 1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone

1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone (PubChem CID 159071203) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is 1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
PubChem CID159071203
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(Nc3ncnc(Oc4ccc5c(c4F)C=C(C)C5)c3F)cc2)CC1
InChIInChI=1S/C26H25F2N5O2/c1-16-13-18-3-8-22(23(27)21(18)14-16)35-26-24(28)25(29-15-30-26)31-19-4-6-20(7-5-19)33-11-9-32(10-12-33)17(2)34/h3-8,14-15H,9-13H2,1-2H3,(H,29,30,31)
InChIKeyMFGXZJACOSPFEE-UHFFFAOYSA-N
XLogP4.92
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine
CID 161414664
6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine
CID 147885557
6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine
CID 157351254
4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile
CID 122520868
1-[4-fluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone
CID 134573342
4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide
CID 145145247
6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine
CID 157116251
N-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyanopyrimidin-4-amine;5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-pyridin-2-ylpyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine;6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-(3-fluoro-4-piperazin-1-ylphenyl)-5-isocyanopyrimidin-4-amine
CID 160570783
4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile
CID 122520829
1-[4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]propan-2-one
CID 161033051
cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone
CID 140890835
3-fluoro-4-[4-[6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]piperazin-1-yl]aniline
CID 161072061

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone (CID 159071203) is 1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(Nc3ncnc(Oc4ccc5c(c4F)C=C(C)C5)c3F)cc2)CC1.
What is the InChIKey of 1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone?
The InChIKey is MFGXZJACOSPFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-16-13-18-3-8-22(23(27)21(18)14-16)35-26-24(28)25(29-15-30-26)31-19-4-6-20(7-5-19)33-11-9-32(10-12-33)17(2)34/h3-8,14-15H,9-13H2,1-2H3,(H,29,30,31).
What are the key properties of 1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone?
1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone has a molecular weight of 477.52 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 159071203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).