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

C17H15ClF2N4O2 — CID 91396396

IUPAC1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Cl)nc1Nc1cccc2c(C)n(CC(F)F)c(O)c12
InChIInChI=1S/C17H15ClF2N4O2/c1-8-10-4-3-5-12(14(10)16(26)24(8)7-13(19)20)22-15-11(9(2)25)6-21-17(18)23-15/h3-6,13,26H,7H2,1-2H3,(H,21,22,23)
InChIKeyHEEZXEFSPIDXGE-UHFFFAOYSA-N
MW380.78 g/mol
LogP4.31
Rot. Bonds5

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

1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone (PubChem CID 91396396) has the molecular formula C17H15ClF2N4O2 and a molecular weight of 380.78 g/mol. Its IUPAC name is 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone
PubChem CID91396396
Molecular FormulaC17H15ClF2N4O2
Molecular Weight380.78 g/mol
Exact Mass380.09
IUPAC Name1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Cl)nc1Nc1cccc2c(C)n(CC(F)F)c(O)c12
InChIInChI=1S/C17H15ClF2N4O2/c1-8-10-4-3-5-12(14(10)16(26)24(8)7-13(19)20)22-15-11(9(2)25)6-21-17(18)23-15/h3-6,13,26H,7H2,1-2H3,(H,21,22,23)
InChIKeyHEEZXEFSPIDXGE-UHFFFAOYSA-N
XLogP4.31
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 54.31
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-(2,2-difluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone (CID 91396396) is 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(Cl)nc1Nc1cccc2c(C)n(CC(F)F)c(O)c12.
What is the InChIKey of 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
The InChIKey is HEEZXEFSPIDXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF2N4O2/c1-8-10-4-3-5-12(14(10)16(26)24(8)7-13(19)20)22-15-11(9(2)25)6-21-17(18)23-15/h3-6,13,26H,7H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone?
1-[2-chloro-4-[[2-(2,2-difluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone has a molecular weight of 380.78 g/mol, XLogP of 4.31, 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-(2,2-difluoroethyl)-3-hydroxy-1-methylisoindol-4-yl]amino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 91396396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).