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

C26H28N6O3 — CID 135495864

IUPAC3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C26H28N6O3/c1-16-4-5-17(2)20(14-16)15-32-24-22(29-30-32)25(33)28-23(27-24)18-10-12-31(13-11-18)26(34)19-6-8-21(35-3)9-7-19/h4-9,14,18H,10-13,15H2,1-3H3,(H,27,28,33)
InChIKeyKCAQQQQZRODZFS-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.21
Rot. Bonds5

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

3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135495864) has the molecular formula C26H28N6O3 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135495864
Molecular FormulaC26H28N6O3
Molecular Weight472.55 g/mol
Exact Mass472.22
IUPAC Name3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCOc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C26H28N6O3/c1-16-4-5-17(2)20(14-16)15-32-24-22(29-30-32)25(33)28-23(27-24)18-10-12-31(13-11-18)26(34)19-6-8-21(35-3)9-7-19/h4-9,14,18H,10-13,15H2,1-3H3,(H,27,28,33)
InChIKeyKCAQQQQZRODZFS-UHFFFAOYSA-N
XLogP3.21
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135403306
5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477524
5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135403297
3-[(2,6-dichlorophenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417874
5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135546719
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-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477677
5-[1-(4-ethoxybenzoyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584626
5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624141
3-[(3-methoxyphenyl)methyl]-5-[(3R)-1-(4-methylbenzoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136811047
5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135473414
3-[(2-chloro-6-fluorophenyl)methyl]-5-[1-(3-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135481296

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135495864) is 3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is COc1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KCAQQQQZRODZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O3/c1-16-4-5-17(2)20(14-16)15-32-24-22(29-30-32)25(33)28-23(27-24)18-10-12-31(13-11-18)26(34)19-6-8-21(35-3)9-7-19/h4-9,14,18H,10-13,15H2,1-3H3,(H,27,28,33).
What are the key properties of 3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 472.55 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135495864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).