2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone

C25H25N5O2 — CID 123975489

IUPAC2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone
SMILESO=C(CC1CCCOCC1)c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1
InChIInChI=1S/C25H25N5O2/c31-24(14-17-4-3-12-32-13-9-17)23-16-18-15-19(6-7-20(18)29-23)28-25-27-11-8-22(30-25)21-5-1-2-10-26-21/h1-2,5-8,10-11,15-17,29H,3-4,9,12-14H2,(H,27,28,30)
InChIKeyXNJFMLGXMPMYOX-UHFFFAOYSA-N
MW427.51 g/mol
LogP5.15
Rot. Bonds6

About 2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone

2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone (PubChem CID 123975489) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone.

Molecular Properties

Compound Name2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone
PubChem CID123975489
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone
SMILESO=C(CC1CCCOCC1)c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1
InChIInChI=1S/C25H25N5O2/c31-24(14-17-4-3-12-32-13-9-17)23-16-18-15-19(6-7-20(18)29-23)28-25-27-11-8-22(30-25)21-5-1-2-10-26-21/h1-2,5-8,10-11,15-17,29H,3-4,9,12-14H2,(H,27,28,30)
InChIKeyXNJFMLGXMPMYOX-UHFFFAOYSA-N
XLogP5.15
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone?
The IUPAC name of 2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone (CID 123975489) is 2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone.
What is the SMILES notation for 2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone?
The canonical SMILES for 2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone is O=C(CC1CCCOCC1)c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1.
What is the InChIKey of 2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone?
The InChIKey is XNJFMLGXMPMYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c31-24(14-17-4-3-12-32-13-9-17)23-16-18-15-19(6-7-20(18)29-23)28-25-27-11-8-22(30-25)21-5-1-2-10-26-21/h1-2,5-8,10-11,15-17,29H,3-4,9,12-14H2,(H,27,28,30).
What are the key properties of 2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone?
2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone has a molecular weight of 427.51 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxepan-4-yl)-1-[5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]ethanone is sourced from PubChem (CID 123975489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).