1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone

C17H16ClFN4O2 — CID 91375881

IUPAC1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Cl)nc1Nc1cccc2c(C)n(CCF)c(O)c12
InChIInChI=1S/C17H16ClFN4O2/c1-9-11-4-3-5-13(14(11)16(25)23(9)7-6-19)21-15-12(10(2)24)8-20-17(18)22-15/h3-5,8,25H,6-7H2,1-2H3,(H,20,21,22)
InChIKeyIJPJGHALCAYSDZ-UHFFFAOYSA-N
MW362.79 g/mol
LogP4.01
Rot. Bonds5

About 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone

1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone (PubChem CID 91375881) has the molecular formula C17H16ClFN4O2 and a molecular weight of 362.79 g/mol. Its IUPAC name is 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone
PubChem CID91375881
Molecular FormulaC17H16ClFN4O2
Molecular Weight362.79 g/mol
Exact Mass362.09
IUPAC Name1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Cl)nc1Nc1cccc2c(C)n(CCF)c(O)c12
InChIInChI=1S/C17H16ClFN4O2/c1-9-11-4-3-5-13(14(11)16(25)23(9)7-6-19)21-15-12(10(2)24)8-20-17(18)22-15/h3-5,8,25H,6-7H2,1-2H3,(H,20,21,22)
InChIKeyIJPJGHALCAYSDZ-UHFFFAOYSA-N
XLogP4.01
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone (CID 91375881) is 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(Cl)nc1Nc1cccc2c(C)n(CCF)c(O)c12.
What is the InChIKey of 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
The InChIKey is IJPJGHALCAYSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O2/c1-9-11-4-3-5-13(14(11)16(25)23(9)7-6-19)21-15-12(10(2)24)8-20-17(18)22-15/h3-5,8,25H,6-7H2,1-2H3,(H,20,21,22).
What are the key properties of 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone has a molecular weight of 362.79 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-[[2-(2-fluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 91375881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).