2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

C18H21F3N6O — CID 110095876

IUPAC2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCNCC(=O)N1CCC(c2ccnc(Nc3ncccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C18H21F3N6O/c1-22-11-15(28)27-9-5-12(6-10-27)14-4-8-24-17(25-14)26-16-13(18(19,20)21)3-2-7-23-16/h2-4,7-8,12,22H,5-6,9-11H2,1H3,(H,23,24,25,26)
InChIKeyGEFMSSORHRIBPK-UHFFFAOYSA-N
MW394.40 g/mol
LogP2.56
Rot. Bonds5

About 2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 110095876) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is 2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID110095876
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCNCC(=O)N1CCC(c2ccnc(Nc3ncccc3C(F)(F)F)n2)CC1
InChIInChI=1S/C18H21F3N6O/c1-22-11-15(28)27-9-5-12(6-10-27)14-4-8-24-17(25-14)26-16-13(18(19,20)21)3-2-7-23-16/h2-4,7-8,12,22H,5-6,9-11H2,1H3,(H,23,24,25,26)
InChIKeyGEFMSSORHRIBPK-UHFFFAOYSA-N
XLogP2.56
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 110095876) is 2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is CNCC(=O)N1CCC(c2ccnc(Nc3ncccc3C(F)(F)F)n2)CC1.
What is the InChIKey of 2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is GEFMSSORHRIBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-22-11-15(28)27-9-5-12(6-10-27)14-4-8-24-17(25-14)26-16-13(18(19,20)21)3-2-7-23-16/h2-4,7-8,12,22H,5-6,9-11H2,1H3,(H,23,24,25,26).
What are the key properties of 2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 394.40 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 110095876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).