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

C24H32N6O2 — CID 135403297

IUPAC5-[1-(3,3-dimethylbutanoyl)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)CC(C)(C)C)CC4)nc32)c1
InChIInChI=1S/C24H32N6O2/c1-15-6-7-16(2)18(12-15)14-30-22-20(27-28-30)23(32)26-21(25-22)17-8-10-29(11-9-17)19(31)13-24(3,4)5/h6-7,12,17H,8-11,13-14H2,1-5H3,(H,25,26,32)
InChIKeyDYIUKDANDCKSCU-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.32
Rot. Bonds4

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

5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135403297) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135403297
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name5-[1-(3,3-dimethylbutanoyl)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)CC(C)(C)C)CC4)nc32)c1
InChIInChI=1S/C24H32N6O2/c1-15-6-7-16(2)18(12-15)14-30-22-20(27-28-30)23(32)26-21(25-22)17-8-10-29(11-9-17)19(31)13-24(3,4)5/h6-7,12,17H,8-11,13-14H2,1-5H3,(H,25,26,32)
InChIKeyDYIUKDANDCKSCU-UHFFFAOYSA-N
XLogP3.32
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135403297) is 5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[1-(3,3-dimethylbutanoyl)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)CC(C)(C)C)CC4)nc32)c1.
What is the InChIKey of 5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is DYIUKDANDCKSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-15-6-7-16(2)18(12-15)14-30-22-20(27-28-30)23(32)26-21(25-22)17-8-10-29(11-9-17)19(31)13-24(3,4)5/h6-7,12,17H,8-11,13-14H2,1-5H3,(H,25,26,32).
What are the key properties of 5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 436.56 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135403297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).