5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C21H28N6O — CID 53208077

About 5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53208077) has the molecular formula C21H28N6O and a molecular weight of 380.50 g/mol. Its IUPAC name is 5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 53208077
• Molecular Formula: C21H28N6O
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.23
• IUPAC Name: 5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• SMILES: CC(C)c1ccc(CNc2nc3nc(CN4CCCCC4)cc(=O)n3[nH]2)cc1
• InChI: InChI=1S/C21H28N6O/c1-15(2)17-8-6-16(7-9-17)13-22-20-24-21-23-18(12-19(28)27(21)25-20)14-26-10-4-3-5-11-26/h6-9,12,15H,3-5,10-11,13-14H2,1-2H3,(H2,22,23,24,25)
• InChIKey: TWFWLZNWAOPMIF-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 78.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.50
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53208077) is 5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CC(C)c1ccc(CNc2nc3nc(CN4CCCCC4)cc(=O)n3[nH]2)cc1.

What is the InChIKey of 5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

The InChIKey is TWFWLZNWAOPMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O/c1-15(2)17-8-6-16(7-9-17)13-22-20-24-21-23-18(12-19(28)27(21)25-20)14-26-10-4-3-5-11-26/h6-9,12,15H,3-5,10-11,13-14H2,1-2H3,(H2,22,23,24,25).

What are the key properties of 5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?

5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 380.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(piperidin-1-ylmethyl)-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53208077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).