3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide

C24H24FN5O4 — CID 90435975

IUPAC3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(COc2cnc(Nc3ccc4c(c3)NC(=O)C4(C)C)nc2)c(F)c(OC)c1
InChIInChI=1S/C24H24FN5O4/c1-24(2)17-6-5-15(9-18(17)30-22(24)32)29-23-27-10-16(11-28-23)34-12-14-7-13(21(31)26-3)8-19(33-4)20(14)25/h5-11H,12H2,1-4H3,(H,26,31)(H,30,32)(H,27,28,29)
InChIKeyMLOKSIXNZFDCDL-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.54
Rot. Bonds7

About 3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide

3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 90435975) has the molecular formula C24H24FN5O4 and a molecular weight of 465.49 g/mol. Its IUPAC name is 3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
PubChem CID90435975
Molecular FormulaC24H24FN5O4
Molecular Weight465.49 g/mol
Exact Mass465.18
IUPAC Name3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
SMILESCNC(=O)c1cc(COc2cnc(Nc3ccc4c(c3)NC(=O)C4(C)C)nc2)c(F)c(OC)c1
InChIInChI=1S/C24H24FN5O4/c1-24(2)17-6-5-15(9-18(17)30-22(24)32)29-23-27-10-16(11-28-23)34-12-14-7-13(21(31)26-3)8-19(33-4)20(14)25/h5-11H,12H2,1-4H3,(H,26,31)(H,30,32)(H,27,28,29)
InChIKeyMLOKSIXNZFDCDL-UHFFFAOYSA-N
XLogP3.54
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The IUPAC name of 3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide (CID 90435975) is 3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The canonical SMILES for 3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(COc2cnc(Nc3ccc4c(c3)NC(=O)C4(C)C)nc2)c(F)c(OC)c1.
What is the InChIKey of 3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
The InChIKey is MLOKSIXNZFDCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4/c1-24(2)17-6-5-15(9-18(17)30-22(24)32)29-23-27-10-16(11-28-23)34-12-14-7-13(21(31)26-3)8-19(33-4)20(14)25/h5-11H,12H2,1-4H3,(H,26,31)(H,30,32)(H,27,28,29).
What are the key properties of 3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide?
3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 465.49 g/mol, XLogP of 3.54, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3,3-dimethyl-2-oxo-1H-indol-6-yl)amino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 90435975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).