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

C23H28N6O2 — CID 135403306

IUPAC5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)C5CCC5)CC4)nc32)c1
InChIInChI=1S/C23H28N6O2/c1-14-6-7-15(2)18(12-14)13-29-21-19(26-27-29)22(30)25-20(24-21)16-8-10-28(11-9-16)23(31)17-4-3-5-17/h6-7,12,16-17H,3-5,8-11,13H2,1-2H3,(H,24,25,30)
InChIKeyXZGLBPCGOPILNB-UHFFFAOYSA-N
MW420.52 g/mol
LogP2.69
Rot. Bonds4

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

5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135403306) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135403306
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)C5CCC5)CC4)nc32)c1
InChIInChI=1S/C23H28N6O2/c1-14-6-7-15(2)18(12-14)13-29-21-19(26-27-29)22(30)25-20(24-21)16-8-10-28(11-9-16)23(31)17-4-3-5-17/h6-7,12,16-17H,3-5,8-11,13H2,1-2H3,(H,24,25,30)
InChIKeyXZGLBPCGOPILNB-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135403306) is 5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)C5CCC5)CC4)nc32)c1.
What is the InChIKey of 5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is XZGLBPCGOPILNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-14-6-7-15(2)18(12-14)13-29-21-19(26-27-29)22(30)25-20(24-21)16-8-10-28(11-9-16)23(31)17-4-3-5-17/h6-7,12,16-17H,3-5,8-11,13H2,1-2H3,(H,24,25,30).
What are the key properties of 5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-[1-(cyclobutanecarbonyl)piperidin-4-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-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135403306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).