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

C23H28N6O2 — CID 135624141

IUPAC5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)C5CCC5)C4)nc32)c1
InChIInChI=1S/C23H28N6O2/c1-14-8-9-15(2)18(11-14)13-29-21-19(26-27-29)22(30)25-20(24-21)17-7-4-10-28(12-17)23(31)16-5-3-6-16/h8-9,11,16-17H,3-7,10,12-13H2,1-2H3,(H,24,25,30)/t17-/m1/s1
InChIKeyVEGYIWFLUWTOOI-QGZVFWFLSA-N
MW420.52 g/mol
LogP2.69
Rot. Bonds4

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

5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135624141) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135624141
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)C5CCC5)C4)nc32)c1
InChIInChI=1S/C23H28N6O2/c1-14-8-9-15(2)18(11-14)13-29-21-19(26-27-29)22(30)25-20(24-21)17-7-4-10-28(12-17)23(31)16-5-3-6-16/h8-9,11,16-17H,3-7,10,12-13H2,1-2H3,(H,24,25,30)/t17-/m1/s1
InChIKeyVEGYIWFLUWTOOI-QGZVFWFLSA-N
XLogP2.69
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477677
5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135403306
5-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624167
3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(cyclohexanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887350
5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477524
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399300
3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477702
5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135403297
3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135495864
3-[(4-methylphenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135452752
5-[1-[1-(4-chlorophenyl)cyclopentanecarbonyl]piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135418144
5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136811053

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135624141) is 5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c([C@@H]4CCCN(C(=O)C5CCC5)C4)nc32)c1.
What is the InChIKey of 5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VEGYIWFLUWTOOI-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-14-8-9-15(2)18(11-14)13-29-21-19(26-27-29)22(30)25-20(24-21)17-7-4-10-28(12-17)23(31)16-5-3-6-16/h8-9,11,16-17H,3-7,10,12-13H2,1-2H3,(H,24,25,30)/t17-/m1/s1.
What are the key properties of 5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 420.52 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135624141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).