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

C25H34N6O2 — CID 135887346

IUPAC3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)CC(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(C(C)(C)C)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C25H34N6O2/c1-16(2)13-20(32)30-12-6-7-18(15-30)22-26-23-21(24(33)27-22)28-29-31(23)14-17-8-10-19(11-9-17)25(3,4)5/h8-11,16,18H,6-7,12-15H2,1-5H3,(H,26,27,33)/t18-/m1/s1
InChIKeyKSINKBOZJLSVLC-GOSISDBHSA-N
MW450.59 g/mol
LogP3.61
Rot. Bonds5

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

3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135887346) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135887346
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)CC(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(C(C)(C)C)cc3)c(=O)[nH]2)C1
InChIInChI=1S/C25H34N6O2/c1-16(2)13-20(32)30-12-6-7-18(15-30)22-26-23-21(24(33)27-22)28-29-31(23)14-17-8-10-19(11-9-17)25(3,4)5/h8-11,16,18H,6-7,12-15H2,1-5H3,(H,26,27,33)/t18-/m1/s1
InChIKeyKSINKBOZJLSVLC-GOSISDBHSA-N
XLogP3.61
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(cyclohexanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887350
3-benzyl-5-[(3S)-1-(3,3-dimethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624183
3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477701
5-[(3R)-1-[2-(4-tert-butylphenyl)acetyl]piperidin-3-yl]-3-(thiophen-2-ylmethyl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136822598
3-benzyl-5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624189
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-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624167
3-[(4-tert-butylphenyl)methyl]-5-(1-propylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135515904
3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-propylsulfonylpiperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887348
3-[(4-methylphenyl)methyl]-5-[1-(2-phenylacetyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135452752

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135887346) is 3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CC(C)CC(=O)N1CCC[C@@H](c2nc3c(nnn3Cc3ccc(C(C)(C)C)cc3)c(=O)[nH]2)C1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is KSINKBOZJLSVLC-GOSISDBHSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-16(2)13-20(32)30-12-6-7-18(15-30)22-26-23-21(24(33)27-22)28-29-31(23)14-17-8-10-19(11-9-17)25(3,4)5/h8-11,16,18H,6-7,12-15H2,1-5H3,(H,26,27,33)/t18-/m1/s1.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 450.59 g/mol, XLogP of 3.61, 5 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-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135887346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).