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

C22H28N6O2 — CID 135477524

IUPAC5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCC(=O)N1CCC(c2nc3c(nnn3Cc3cc(C)ccc3C)c(=O)[nH]2)CC1
InChIInChI=1S/C22H28N6O2/c1-4-5-18(29)27-10-8-16(9-11-27)20-23-21-19(22(30)24-20)25-26-28(21)13-17-12-14(2)6-7-15(17)3/h6-7,12,16H,4-5,8-11,13H2,1-3H3,(H,23,24,30)
InChIKeyYRDNPINMNPFROY-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.69
Rot. Bonds5

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

5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135477524) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135477524
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCCCC(=O)N1CCC(c2nc3c(nnn3Cc3cc(C)ccc3C)c(=O)[nH]2)CC1
InChIInChI=1S/C22H28N6O2/c1-4-5-18(29)27-10-8-16(9-11-27)20-23-21-19(22(30)24-20)25-26-28(21)13-17-12-14(2)6-7-15(17)3/h6-7,12,16H,4-5,8-11,13H2,1-3H3,(H,23,24,30)
InChIKeyYRDNPINMNPFROY-UHFFFAOYSA-N
XLogP2.69
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135403297
5-[1-(cyclobutanecarbonyl)piperidin-4-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135403306
3-[(2,5-dimethylphenyl)methyl]-5-[1-(4-methoxybenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135495864
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-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624141
5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135546719
3-benzyl-5-(1-butanoylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477756
3-benzyl-5-[(3S)-1-butanoylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135906725
5-[1-(benzenesulfonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135399300
5-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137082066
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417760

Frequently Asked Questions

What is the IUPAC name of 5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135477524) is 5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is CCCC(=O)N1CCC(c2nc3c(nnn3Cc3cc(C)ccc3C)c(=O)[nH]2)CC1.
What is the InChIKey of 5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YRDNPINMNPFROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-4-5-18(29)27-10-8-16(9-11-27)20-23-21-19(22(30)24-20)25-26-28(21)13-17-12-14(2)6-7-15(17)3/h6-7,12,16H,4-5,8-11,13H2,1-3H3,(H,23,24,30).
What are the key properties of 5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 408.51 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butanoylpiperidin-4-yl)-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135477524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).