1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

C21H24F3N5O2 — CID 118873874

IUPAC1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2cc(Nc3nc(F)c(F)c(C)c3F)nc(C3CCOC3)n2)C1
InChIInChI=1S/C21H24F3N5O2/c1-11-17(22)19(24)28-21(18(11)23)27-16-8-15(13-4-3-6-29(9-13)12(2)30)25-20(26-16)14-5-7-31-10-14/h8,13-14H,3-7,9-10H2,1-2H3,(H,25,26,27,28)
InChIKeyGFLWEYDELNJLCG-UHFFFAOYSA-N
MW435.45 g/mol
LogP3.57
Rot. Bonds4

About 1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 118873874) has the molecular formula C21H24F3N5O2 and a molecular weight of 435.45 g/mol. Its IUPAC name is 1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID118873874
Molecular FormulaC21H24F3N5O2
Molecular Weight435.45 g/mol
Exact Mass435.19
IUPAC Name1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(c2cc(Nc3nc(F)c(F)c(C)c3F)nc(C3CCOC3)n2)C1
InChIInChI=1S/C21H24F3N5O2/c1-11-17(22)19(24)28-21(18(11)23)27-16-8-15(13-4-3-6-29(9-13)12(2)30)25-20(26-16)14-5-7-31-10-14/h8,13-14H,3-7,9-10H2,1-2H3,(H,25,26,27,28)
InChIKeyGFLWEYDELNJLCG-UHFFFAOYSA-N
XLogP3.57
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 118873874) is 1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCCC(c2cc(Nc3nc(F)c(F)c(C)c3F)nc(C3CCOC3)n2)C1.
What is the InChIKey of 1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is GFLWEYDELNJLCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O2/c1-11-17(22)19(24)28-21(18(11)23)27-16-8-15(13-4-3-6-29(9-13)12(2)30)25-20(26-16)14-5-7-31-10-14/h8,13-14H,3-7,9-10H2,1-2H3,(H,25,26,27,28).
What are the key properties of 1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 435.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(oxolan-3-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 118873874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).