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

C27H29FN6O2 — CID 135417805

IUPAC3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccc(F)cc5)CC4)nc32)cc1
InChIInChI=1S/C27H29FN6O2/c1-27(2,3)20-8-4-17(5-9-20)16-34-24-22(31-32-34)25(35)30-23(29-24)18-12-14-33(15-13-18)26(36)19-6-10-21(28)11-7-19/h4-11,18H,12-16H2,1-3H3,(H,29,30,35)
InChIKeyYALIYSUGWIIUGO-UHFFFAOYSA-N
MW488.57 g/mol
LogP4.02
Rot. Bonds4

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

3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135417805) has the molecular formula C27H29FN6O2 and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135417805
Molecular FormulaC27H29FN6O2
Molecular Weight488.57 g/mol
Exact Mass488.23
IUPAC Name3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccc(F)cc5)CC4)nc32)cc1
InChIInChI=1S/C27H29FN6O2/c1-27(2,3)20-8-4-17(5-9-20)16-34-24-22(31-32-34)25(35)30-23(29-24)18-12-14-33(15-13-18)26(36)19-6-10-21(28)11-7-19/h4-11,18H,12-16H2,1-3H3,(H,29,30,35)
InChIKeyYALIYSUGWIIUGO-UHFFFAOYSA-N
XLogP4.02
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-benzoylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135450414
5-[1-(4-ethoxybenzoyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584626
3-benzyl-5-[1-(3-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135470113
5-[1-(2,2-diphenylacetyl)piperidin-4-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135417817
3-[(4-fluorophenyl)methyl]-5-[1-(2-phenylbutanoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135584684
3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477702
3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887346
3-[(4-fluorophenyl)methyl]-5-piperidin-1-ium-4-yl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135617353
5-(1-benzoylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135546719
5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136811053
5-[1-(3,4-dimethoxybenzoyl)piperidin-3-yl]-3-[(4-fluorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477727
3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(cyclohexanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887350

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135417805) is 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CC(C)(C)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccc(F)cc5)CC4)nc32)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is YALIYSUGWIIUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2/c1-27(2,3)20-8-4-17(5-9-20)16-34-24-22(31-32-34)25(35)30-23(29-24)18-12-14-33(15-13-18)26(36)19-6-10-21(28)11-7-19/h4-11,18H,12-16H2,1-3H3,(H,29,30,35).
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 488.57 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-5-[1-(4-fluorobenzoyl)piperidin-4-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135417805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).