(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone

C19H22N6O2 — CID 99935036

About (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone

(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone (PubChem CID 99935036) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
• PubChem CID: 99935036
• Molecular Formula: C19H22N6O2
• Molecular Weight: 366.43 g/mol
• Exact Mass: 366.18
• IUPAC Name: (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone
• SMILES: Cc1cc(C)n2c(C(=O)N3CCC[C@H](OCc4ccccn4)C3)nnc2n1
• InChI: InChI=1S/C19H22N6O2/c1-13-10-14(2)25-17(22-23-19(25)21-13)18(26)24-9-5-7-16(11-24)27-12-15-6-3-4-8-20-15/h3-4,6,8,10,16H,5,7,9,11-12H2,1-2H3/t16-/m0/s1
• InChIKey: RUNQXBOXMPDJLT-INIZCTEOSA-N
• XLogP: 1.96
• TPSA: 85.51 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.43
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone?

The IUPAC name of (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone (CID 99935036) is (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone.

What is the SMILES notation for (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone?

The canonical SMILES for (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone is Cc1cc(C)n2c(C(=O)N3CCC[C@H](OCc4ccccn4)C3)nnc2n1.

What is the InChIKey of (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone?

The InChIKey is RUNQXBOXMPDJLT-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N6O2/c1-13-10-14(2)25-17(22-23-19(25)21-13)18(26)24-9-5-7-16(11-24)27-12-15-6-3-4-8-20-15/h3-4,6,8,10,16H,5,7,9,11-12H2,1-2H3/t16-/m0/s1.

What are the key properties of (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone?

(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone has a molecular weight of 366.43 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)-[(3S)-3-(pyridin-2-ylmethoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 99935036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).