(1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

C22H30N8O — CID 118667126

About (1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone

(1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (PubChem CID 118667126) has the molecular formula C22H30N8O and a molecular weight of 422.54 g/mol. Its IUPAC name is (1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• PubChem CID: 118667126
• Molecular Formula: C22H30N8O
• Molecular Weight: 422.54 g/mol
• Exact Mass: 422.25
• IUPAC Name: (1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone
• SMILES: Cc1cn2nc([C@@H]3CCCCN3C(=O)c3nnn(C)c3C)cc2nc1N1CC[C@H](C)C1
• InChI: InChI=1S/C22H30N8O/c1-14-8-10-28(12-14)21-15(2)13-30-19(23-21)11-17(25-30)18-7-5-6-9-29(18)22(31)20-16(3)27(4)26-24-20/h11,13-14,18H,5-10,12H2,1-4H3/t14-,18-/m0/s1
• InChIKey: PXYYEMZYFZBUKY-KSSFIOAISA-N
• XLogP: 2.69
• TPSA: 84.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.54
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The IUPAC name of (1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone (CID 118667126) is (1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone.

What is the SMILES notation for (1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The canonical SMILES for (1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is Cc1cn2nc([C@@H]3CCCCN3C(=O)c3nnn(C)c3C)cc2nc1N1CC[C@H](C)C1.

What is the InChIKey of (1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

The InChIKey is PXYYEMZYFZBUKY-KSSFIOAISA-N. The full InChI is InChI=1S/C22H30N8O/c1-14-8-10-28(12-14)21-15(2)13-30-19(23-21)11-17(25-30)18-7-5-6-9-29(18)22(31)20-16(3)27(4)26-24-20/h11,13-14,18H,5-10,12H2,1-4H3/t14-,18-/m0/s1.

What are the key properties of (1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone?

(1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone has a molecular weight of 422.54 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,5-dimethyltriazol-4-yl)-[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 118667126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).