5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

C28H32N6O2 — CID 136811053

About 5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 136811053) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 136811053
• Molecular Formula: C28H32N6O2
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.26
• IUPAC Name: 5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccccc1Cn1nnc2c(=O)[nH]c([C@H]3CCCN(C(=O)c4ccc(C(C)(C)C)cc4)C3)nc21
• InChI: InChI=1S/C28H32N6O2/c1-18-8-5-6-9-20(18)17-34-25-23(31-32-34)26(35)30-24(29-25)21-10-7-15-33(16-21)27(36)19-11-13-22(14-12-19)28(2,3)4/h5-6,8-9,11-14,21H,7,10,15-17H2,1-4H3,(H,29,30,35)/t21-/m0/s1
• InChIKey: STHNGHFLDSSXIE-NRFANRHFSA-N
• XLogP: 4.19
• TPSA: 96.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 136811053) is 5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1ccccc1Cn1nnc2c(=O)[nH]c([C@H]3CCCN(C(=O)c4ccc(C(C)(C)C)cc4)C3)nc21.

What is the InChIKey of 5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

The InChIKey is STHNGHFLDSSXIE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-18-8-5-6-9-20(18)17-34-25-23(31-32-34)26(35)30-24(29-25)21-10-7-15-33(16-21)27(36)19-11-13-22(14-12-19)28(2,3)4/h5-6,8-9,11-14,21H,7,10,15-17H2,1-4H3,(H,29,30,35)/t21-/m0/s1.

What are the key properties of 5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one?

5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 484.60 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-3-[(2-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 136811053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).