3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C27H32N6O3S — CID 135477569

IUPAC3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C(C)(C)C)cc4)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C27H32N6O3S/c1-18-5-11-22(12-6-18)37(35,36)32-15-13-20(14-16-32)24-28-25-23(26(34)29-24)30-31-33(25)17-19-7-9-21(10-8-19)27(2,3)4/h5-12,20H,13-17H2,1-4H3,(H,28,29,34)
InChIKeyDLKAGTMZORWVSD-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.74
Rot. Bonds5

About 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135477569) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135477569
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Name3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C(C)(C)C)cc4)c(=O)[nH]3)CC2)cc1
InChIInChI=1S/C27H32N6O3S/c1-18-5-11-22(12-6-18)37(35,36)32-15-13-20(14-16-32)24-28-25-23(26(34)29-24)30-31-33(25)17-19-7-9-21(10-8-19)27(2,3)4/h5-12,20H,13-17H2,1-4H3,(H,28,29,34)
InChIKeyDLKAGTMZORWVSD-UHFFFAOYSA-N
XLogP3.74
TPSA113.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[1-(benzenesulfonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450625
N-[4-[4-[3-[(4-methylphenyl)methyl]-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl]piperidin-1-yl]sulfonylphenyl]acetamide
CID 135417769
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399029
3-[(4-tert-butylphenyl)methyl]-5-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417784
3-[(4-methylphenyl)methyl]-5-(1-naphthalen-1-ylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417768
3-benzyl-5-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470105
3-[(4-methylphenyl)methyl]-5-(1-propylsulfonylpiperidin-4-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135544266
3-[(3-chlorophenyl)methyl]-5-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417727
3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477701
5-[1-[3-methoxy-4-(tetrazol-1-yl)phenyl]sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417751
3-[(4-methylphenyl)methyl]-5-(1-methylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477694
4-[4-(3-benzyl-7-oxo-6H-triazolo[4,5-d]pyrimidin-5-yl)piperidin-1-yl]sulfonyl-N-cycloheptylbenzenesulfonamide
CID 135417909

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135477569) is 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(S(=O)(=O)N2CCC(c3nc4c(nnn4Cc4ccc(C(C)(C)C)cc4)c(=O)[nH]3)CC2)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is DLKAGTMZORWVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-18-5-11-22(12-6-18)37(35,36)32-15-13-20(14-16-32)24-28-25-23(26(34)29-24)30-31-33(25)17-19-7-9-21(10-8-19)27(2,3)4/h5-12,20H,13-17H2,1-4H3,(H,28,29,34).
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 520.66 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135477569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).