4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one

C21H19F3N6O — CID 163200990

IUPAC4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one
SMILESCc1nccc(Nc2cc(C3CC(=O)NC(c4cccnc4C(F)(F)F)C3)ccn2)n1
InChIInChI=1S/C21H19F3N6O/c1-12-25-8-5-17(28-12)30-18-10-13(4-7-26-18)14-9-16(29-19(31)11-14)15-3-2-6-27-20(15)21(22,23)24/h2-8,10,14,16H,9,11H2,1H3,(H,29,31)(H,25,26,28,30)
InChIKeyIJFREGIEDVPSKV-UHFFFAOYSA-N
MW428.42 g/mol
LogP4.07
Rot. Bonds4

About 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one

4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one (PubChem CID 163200990) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one.

Molecular Properties

Compound Name4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one
PubChem CID163200990
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC Name4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one
SMILESCc1nccc(Nc2cc(C3CC(=O)NC(c4cccnc4C(F)(F)F)C3)ccn2)n1
InChIInChI=1S/C21H19F3N6O/c1-12-25-8-5-17(28-12)30-18-10-13(4-7-26-18)14-9-16(29-19(31)11-14)15-3-2-6-27-20(15)21(22,23)24/h2-8,10,14,16H,9,11H2,1H3,(H,29,31)(H,25,26,28,30)
InChIKeyIJFREGIEDVPSKV-UHFFFAOYSA-N
XLogP4.07
TPSA92.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one?
The IUPAC name of 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one (CID 163200990) is 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one.
What is the SMILES notation for 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one?
The canonical SMILES for 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one is Cc1nccc(Nc2cc(C3CC(=O)NC(c4cccnc4C(F)(F)F)C3)ccn2)n1.
What is the InChIKey of 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one?
The InChIKey is IJFREGIEDVPSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-12-25-8-5-17(28-12)30-18-10-13(4-7-26-18)14-9-16(29-19(31)11-14)15-3-2-6-27-20(15)21(22,23)24/h2-8,10,14,16H,9,11H2,1H3,(H,29,31)(H,25,26,28,30).
What are the key properties of 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one?
4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one has a molecular weight of 428.42 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)-3-pyridinyl]piperidin-2-one is sourced from PubChem (CID 163200990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).