2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one

C21H20F3N5O2 — CID 58494299

IUPAC2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCC(=O)C1CCN(c2nc(Nc3ccc(C(F)(F)F)cc3)c3c(=O)[nH]ccc3n2)CC1
InChIInChI=1S/C21H20F3N5O2/c1-12(30)13-7-10-29(11-8-13)20-27-16-6-9-25-19(31)17(16)18(28-20)26-15-4-2-14(3-5-15)21(22,23)24/h2-6,9,13H,7-8,10-11H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyJAZMHTKQVBFEPQ-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.89
Rot. Bonds4

About 2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one

2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (PubChem CID 58494299) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
PubChem CID58494299
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
SMILESCC(=O)C1CCN(c2nc(Nc3ccc(C(F)(F)F)cc3)c3c(=O)[nH]ccc3n2)CC1
InChIInChI=1S/C21H20F3N5O2/c1-12(30)13-7-10-29(11-8-13)20-27-16-6-9-25-19(31)17(16)18(28-20)26-15-4-2-14(3-5-15)21(22,23)24/h2-6,9,13H,7-8,10-11H2,1H3,(H,25,31)(H,26,27,28)
InChIKeyJAZMHTKQVBFEPQ-UHFFFAOYSA-N
XLogP3.89
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

2-(4-aminopiperidin-1-yl)-4-[3,5-bis(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride
CID 87224410
2-(4-aminopiperidin-1-yl)-4-[3-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 52933853
2-(4-hydroxypiperidin-1-yl)-4-(4-morpholin-4-ylanilino)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 58494192
2-(pyrrolidin-3-ylamino)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 58494322
4-[4-chloro-3-(trifluoromethoxy)anilino]-2-(4-hydroxypiperidin-1-yl)-6H-pyrido[4,3-d]pyrimidin-5-one
CID 52934774
1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol
CID 22901328
methane;1-[8-propan-2-yl-6-[4-(trifluoromethyl)anilino]-7H-purin-2-yl]piperidin-4-ol
CID 158264623
4-[3-methyl-5-(trifluoromethyl)anilino]-2-[[(3S)-pyrrolidin-3-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one;hydrochloride
CID 159881008
2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid
CID 71269050
1-[4-[[2-(4-isocyanopiperidin-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidine-4-carboxylic acid
CID 123534814
2-(4-hydroxypiperidin-1-yl)-4-[[(5S)-1-methyl-4,5-dihydroindazol-5-yl]amino]-6H-pyrido[4,3-d]pyrimidin-5-one
CID 134611702
2-[4-(2-aminoethyl)piperidin-1-yl]-4-[4-(hydroxymethyl)anilino]-6H-pyrimido[4,5-d]pyridazin-5-one
CID 129196906

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one (CID 58494299) is 2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is CC(=O)C1CCN(c2nc(Nc3ccc(C(F)(F)F)cc3)c3c(=O)[nH]ccc3n2)CC1.
What is the InChIKey of 2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
The InChIKey is JAZMHTKQVBFEPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-12(30)13-7-10-29(11-8-13)20-27-16-6-9-25-19(31)17(16)18(28-20)26-15-4-2-14(3-5-15)21(22,23)24/h2-6,9,13H,7-8,10-11H2,1H3,(H,25,31)(H,26,27,28).
What are the key properties of 2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one?
2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one has a molecular weight of 431.42 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperidin-1-yl)-4-[4-(trifluoromethyl)anilino]-6H-pyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 58494299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).