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

C22H22N6O3 — CID 137082066

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

5-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 137082066) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 5-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 137082066
• Molecular Formula: C22H22N6O3
• Molecular Weight: 418.46 g/mol
• Exact Mass: 418.18
• IUPAC Name: 5-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
• SMILES: Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccco5)CC4)nc32)cc1
• InChI: InChI=1S/C22H22N6O3/c1-14-4-6-15(7-5-14)13-28-20-18(25-26-28)21(29)24-19(23-20)16-8-10-27(11-9-16)22(30)17-3-2-12-31-17/h2-7,12,16H,8-11,13H2,1H3,(H,23,24,29)
• InChIKey: VVRLKRPYYBLKAR-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 109.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.46
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 137082066) is 5-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

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

The canonical SMILES for 5-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is Cc1ccc(Cn2nnc3c(=O)[nH]c(C4CCN(C(=O)c5ccco5)CC4)nc32)cc1.

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

The InChIKey is VVRLKRPYYBLKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-14-4-6-15(7-5-14)13-28-20-18(25-26-28)21(29)24-19(23-20)16-8-10-27(11-9-16)22(30)17-3-2-12-31-17/h2-7,12,16H,8-11,13H2,1H3,(H,23,24,29).

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

5-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 418.46 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(furan-2-carbonyl)piperidin-4-yl]-3-[(4-methylphenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 137082066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).