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

C24H30N6O2 — CID 135477702

IUPAC3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)C5CC5)C4)nc32)cc1
InChIInChI=1S/C24H30N6O2/c1-24(2,3)18-10-6-15(7-11-18)13-30-21-19(27-28-30)22(31)26-20(25-21)17-5-4-12-29(14-17)23(32)16-8-9-16/h6-7,10-11,16-17H,4-5,8-9,12-14H2,1-3H3,(H,25,26,31)
InChIKeyIZKMTIJUPYKRPZ-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.98
Rot. Bonds4

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

3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 135477702) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID135477702
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC(C)(C)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)C5CC5)C4)nc32)cc1
InChIInChI=1S/C24H30N6O2/c1-24(2,3)18-10-6-15(7-11-18)13-30-21-19(27-28-30)22(31)26-20(25-21)17-5-4-12-29(14-17)23(32)16-8-9-16/h6-7,10-11,16-17H,4-5,8-9,12-14H2,1-3H3,(H,25,26,31)
InChIKeyIZKMTIJUPYKRPZ-UHFFFAOYSA-N
XLogP2.98
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(4-tert-butylphenyl)methyl]-5-[(3R)-1-(cyclohexanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887350
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-[(3R)-1-(3-methylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135887346
3-[(4-tert-butylphenyl)methyl]-5-(1-ethylsulfonylpiperidin-3-yl)-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477701
3-benzyl-5-[(3S)-1-(2,2-dimethylpropanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624189
5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135477677
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-(3,3-dimethylbutanoyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624183
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
5-[(3R)-1-(cyclobutanecarbonyl)piperidin-3-yl]-3-[(2,5-dimethylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 135624141
5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 136811053

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 135477702) is 3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CC(C)(C)c1ccc(Cn2nnc3c(=O)[nH]c(C4CCCN(C(=O)C5CC5)C4)nc32)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is IZKMTIJUPYKRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-24(2,3)18-10-6-15(7-11-18)13-30-21-19(27-28-30)22(31)26-20(25-21)17-5-4-12-29(14-17)23(32)16-8-9-16/h6-7,10-11,16-17H,4-5,8-9,12-14H2,1-3H3,(H,25,26,31).
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
3-[(4-tert-butylphenyl)methyl]-5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 434.54 g/mol, XLogP of 2.98, 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-(cyclopropanecarbonyl)piperidin-3-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135477702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).