(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

C28H26FN5O4S — CID 59604969

IUPAC(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(Nc5ncccn5)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C28H26FN5O4S/c1-3-21-22(7-9-24(26(21)29)39(2,36)37)27(35)34-13-14-38-23-8-5-18(15-20(23)17-34)19-6-10-25(32-16-19)33-28-30-11-4-12-31-28/h4-12,15-16H,3,13-14,17H2,1-2H3,(H,30,31,32,33)
InChIKeyMRUIBQOFVZJRAR-UHFFFAOYSA-N
MW547.61 g/mol
LogP4.42
Rot. Bonds6

About (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone

(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (PubChem CID 59604969) has the molecular formula C28H26FN5O4S and a molecular weight of 547.61 g/mol. Its IUPAC name is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
PubChem CID59604969
Molecular FormulaC28H26FN5O4S
Molecular Weight547.61 g/mol
Exact Mass547.17
IUPAC Name(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
SMILESCCc1c(C(=O)N2CCOc3ccc(-c4ccc(Nc5ncccn5)nc4)cc3C2)ccc(S(C)(=O)=O)c1F
InChIInChI=1S/C28H26FN5O4S/c1-3-21-22(7-9-24(26(21)29)39(2,36)37)27(35)34-13-14-38-23-8-5-18(15-20(23)17-34)19-6-10-25(32-16-19)33-28-30-11-4-12-31-28/h4-12,15-16H,3,13-14,17H2,1-2H3,(H,30,31,32,33)
InChIKeyMRUIBQOFVZJRAR-UHFFFAOYSA-N
XLogP4.42
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The IUPAC name of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone (CID 59604969) is (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone.
What is the SMILES notation for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The canonical SMILES for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is CCc1c(C(=O)N2CCOc3ccc(-c4ccc(Nc5ncccn5)nc4)cc3C2)ccc(S(C)(=O)=O)c1F.
What is the InChIKey of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
The InChIKey is MRUIBQOFVZJRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O4S/c1-3-21-22(7-9-24(26(21)29)39(2,36)37)27(35)34-13-14-38-23-8-5-18(15-20(23)17-34)19-6-10-25(32-16-19)33-28-30-11-4-12-31-28/h4-12,15-16H,3,13-14,17H2,1-2H3,(H,30,31,32,33).
What are the key properties of (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone?
(2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone has a molecular weight of 547.61 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-3-fluoro-4-methylsulfonylphenyl)-[7-[6-(pyrimidin-2-ylamino)-3-pyridinyl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone is sourced from PubChem (CID 59604969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).