6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine

C23H19FN4O3S — CID 147885557

IUPAC6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine
SMILES[C-]#[N+]c1c(Nc2ccc(CS(C)(=O)=O)cc2)ncnc1Oc1ccc2c(c1F)C=C(C)C2
InChIInChI=1S/C23H19FN4O3S/c1-14-10-16-6-9-19(20(24)18(16)11-14)31-23-21(25-2)22(26-13-27-23)28-17-7-4-15(5-8-17)12-32(3,29)30/h4-9,11,13H,10,12H2,1,3H3,(H,26,27,28)
InChIKeyIBGKMERYCOCZHO-UHFFFAOYSA-N
MW450.50 g/mol
LogP5.21
Rot. Bonds6

About 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine

6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine (PubChem CID 147885557) has the molecular formula C23H19FN4O3S and a molecular weight of 450.50 g/mol. Its IUPAC name is 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine
PubChem CID147885557
Molecular FormulaC23H19FN4O3S
Molecular Weight450.50 g/mol
Exact Mass450.12
IUPAC Name6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine
SMILES[C-]#[N+]c1c(Nc2ccc(CS(C)(=O)=O)cc2)ncnc1Oc1ccc2c(c1F)C=C(C)C2
InChIInChI=1S/C23H19FN4O3S/c1-14-10-16-6-9-19(20(24)18(16)11-14)31-23-21(25-2)22(26-13-27-23)28-17-7-4-15(5-8-17)12-32(3,29)30/h4-9,11,13H,10,12H2,1,3H3,(H,26,27,28)
InChIKeyIBGKMERYCOCZHO-UHFFFAOYSA-N
XLogP5.21
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.50
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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
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
6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine
CID 158616176
5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;5-bromo-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;5-chloro-6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-isocyanopyrimidin-4-amine
CID 162200241
cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone
CID 140890835
6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine
CID 161414664
6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-5-fluoro-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrimidin-4-amine
CID 157351254
1-[4-[4-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-6-methoxyquinazolin-7-yl]oxypiperidin-1-yl]propan-2-one
CID 161033051
N-[4-(chloromethyl)phenyl]-6-ethoxy-5-methylpyrimidin-4-amine
CID 66327619
N-[4-[4-(methylsulfonylmethyl)phenoxy]phenyl]methanesulfonamide
CID 1269047
6-chloro-2-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-[(E)-prop-1-enyl]-1H-pyrazol-3-yl]pyrimidin-4-amine
CID 160985688
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile
CID 122519334

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine?
The IUPAC name of 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine (CID 147885557) is 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine is [C-]#[N+]c1c(Nc2ccc(CS(C)(=O)=O)cc2)ncnc1Oc1ccc2c(c1F)C=C(C)C2.
What is the InChIKey of 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine?
The InChIKey is IBGKMERYCOCZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3S/c1-14-10-16-6-9-19(20(24)18(16)11-14)31-23-21(25-2)22(26-13-27-23)28-17-7-4-15(5-8-17)12-32(3,29)30/h4-9,11,13H,10,12H2,1,3H3,(H,26,27,28).
What are the key properties of 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine?
6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine has a molecular weight of 450.50 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]-5-isocyano-N-[4-(methylsulfonylmethyl)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 147885557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).