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

C23H30N6O2 — CID 135399310

IUPAC3-[(2,5-dimethylphenyl)methyl]-5-[1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)CC(C)C)C4)nc32)c1
InChIInChI=1S/C23H30N6O2/c1-14(2)10-19(30)28-9-5-6-17(12-28)21-24-22-20(23(31)25-21)26-27-29(22)13-18-11-15(3)7-8-16(18)4/h7-8,11,14,17H,5-6,9-10,12-13H2,1-4H3,(H,24,25,31)
InChIKeyMDQZZEVSOJIZCK-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.93
Rot. Bonds5

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

3-[(2,5-dimethylphenyl)methyl]-5-[1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135399310) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]-5-[1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl]-5-[1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135399310
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name3-[(2,5-dimethylphenyl)methyl]-5-[1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)CC(C)C)C4)nc32)c1
InChIInChI=1S/C23H30N6O2/c1-14(2)10-19(30)28-9-5-6-17(12-28)21-24-22-20(23(31)25-21)26-27-29(22)13-18-11-15(3)7-8-16(18)4/h7-8,11,14,17H,5-6,9-10,12-13H2,1-4H3,(H,24,25,31)
InChIKeyMDQZZEVSOJIZCK-UHFFFAOYSA-N
XLogP2.93
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-5-[1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-5-[1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135399310) is 3-[(2,5-dimethylphenyl)methyl]-5-[1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl]-5-[1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]-5-[1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(C)c(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)CC(C)C)C4)nc32)c1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl]-5-[1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is MDQZZEVSOJIZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-14(2)10-19(30)28-9-5-6-17(12-28)21-24-22-20(23(31)25-21)26-27-29(22)13-18-11-15(3)7-8-16(18)4/h7-8,11,14,17H,5-6,9-10,12-13H2,1-4H3,(H,24,25,31).
What are the key properties of 3-[(2,5-dimethylphenyl)methyl]-5-[1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(2,5-dimethylphenyl)methyl]-5-[1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 422.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl]-5-[1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135399310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).