2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone

C18H25FN8O2 — CID 175019354

IUPAC2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1cc(CNc2nc(C3CNCCO3)ncc2F)nn1)N1CCCCC1
InChIInChI=1S/C18H25FN8O2/c19-14-9-22-18(15-10-20-4-7-29-15)23-17(14)21-8-13-11-27(25-24-13)12-16(28)26-5-2-1-3-6-26/h9,11,15,20H,1-8,10,12H2,(H,21,22,23)
InChIKeyHUMDGQBJCQTLCH-UHFFFAOYSA-N
MW404.45 g/mol
LogP0.49
Rot. Bonds6

About 2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone

2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 175019354) has the molecular formula C18H25FN8O2 and a molecular weight of 404.45 g/mol. Its IUPAC name is 2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone
PubChem CID175019354
Molecular FormulaC18H25FN8O2
Molecular Weight404.45 g/mol
Exact Mass404.21
IUPAC Name2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone
SMILESO=C(Cn1cc(CNc2nc(C3CNCCO3)ncc2F)nn1)N1CCCCC1
InChIInChI=1S/C18H25FN8O2/c19-14-9-22-18(15-10-20-4-7-29-15)23-17(14)21-8-13-11-27(25-24-13)12-16(28)26-5-2-1-3-6-26/h9,11,15,20H,1-8,10,12H2,(H,21,22,23)
InChIKeyHUMDGQBJCQTLCH-UHFFFAOYSA-N
XLogP0.49
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone (CID 175019354) is 2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone is O=C(Cn1cc(CNc2nc(C3CNCCO3)ncc2F)nn1)N1CCCCC1.
What is the InChIKey of 2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is HUMDGQBJCQTLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN8O2/c19-14-9-22-18(15-10-20-4-7-29-15)23-17(14)21-8-13-11-27(25-24-13)12-16(28)26-5-2-1-3-6-26/h9,11,15,20H,1-8,10,12H2,(H,21,22,23).
What are the key properties of 2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone?
2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 404.45 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5-fluoro-2-morpholin-2-ylpyrimidin-4-yl)amino]methyl]triazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 175019354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).