5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C20H24N6O2 — CID 135963554

IUPAC5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC[C@@H](C(=O)N1CCC(n2nnc3c(=O)[nH]c(C)nc32)CC1)c1ccccc1
InChIInChI=1S/C20H24N6O2/c1-3-16(14-7-5-4-6-8-14)20(28)25-11-9-15(10-12-25)26-18-17(23-24-26)19(27)22-13(2)21-18/h4-8,15-16H,3,9-12H2,1-2H3,(H,21,22,27)/t16-/m1/s1
InChIKeyRYANXRJDRXTTHY-MRXNPFEDSA-N
MW380.45 g/mol
LogP2.18
Rot. Bonds4

About 5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135963554) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135963554
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC[C@@H](C(=O)N1CCC(n2nnc3c(=O)[nH]c(C)nc32)CC1)c1ccccc1
InChIInChI=1S/C20H24N6O2/c1-3-16(14-7-5-4-6-8-14)20(28)25-11-9-15(10-12-25)26-18-17(23-24-26)19(27)22-13(2)21-18/h4-8,15-16H,3,9-12H2,1-2H3,(H,21,22,27)/t16-/m1/s1
InChIKeyRYANXRJDRXTTHY-MRXNPFEDSA-N
XLogP2.18
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-benzyl-5-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136698918
3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584684
3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1,2,3-benzotriazin-4-one
CID 16672276
3-benzyl-5-[1-[(2R)-2-(3-chlorophenyl)butanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136698977
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417760
3-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]-1,3-oxazolidine-2,4-dione
CID 124850656
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-5-propyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136680885
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417817
1-[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]pyrazole-4-carboxylic acid
CID 129469236
3-[1-(2-phenylbutanoyl)piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 121021774
(2R)-1-[4-(6-methylpyridazin-3-yl)oxypiperidin-1-yl]-2-phenylbutan-1-one
CID 97427079
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-2-phenylbutan-1-one
CID 42760385

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135963554) is 5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CC[C@@H](C(=O)N1CCC(n2nnc3c(=O)[nH]c(C)nc32)CC1)c1ccccc1.
What is the InChIKey of 5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RYANXRJDRXTTHY-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-3-16(14-7-5-4-6-8-14)20(28)25-11-9-15(10-12-25)26-18-17(23-24-26)19(27)22-13(2)21-18/h4-8,15-16H,3,9-12H2,1-2H3,(H,21,22,27)/t16-/m1/s1.
What are the key properties of 5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 380.45 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135963554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).