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

C22H28N6O2 — CID 118667113

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

[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 118667113) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
• PubChem CID: 118667113
• Molecular Formula: C22H28N6O2
• Molecular Weight: 408.51 g/mol
• Exact Mass: 408.23
• IUPAC Name: [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
• SMILES: Cc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)on1
• InChI: InChI=1S/C22H28N6O2/c1-14-7-9-26(12-14)21-15(2)13-28-20(23-21)11-17(24-28)18-6-4-5-8-27(18)22(29)19-10-16(3)25-30-19/h10-11,13-14,18H,4-9,12H2,1-3H3/t14-,18-/m0/s1
• InChIKey: YNULZOMQESHJIP-KSSFIOAISA-N
• XLogP: 3.55
• TPSA: 79.77 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.51
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (CID 118667113) is [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.

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

The canonical SMILES for [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is Cc1cc(C(=O)N2CCCC[C@H]2c2cc3nc(N4CC[C@H](C)C4)c(C)cn3n2)on1.

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

The InChIKey is YNULZOMQESHJIP-KSSFIOAISA-N. The full InChI is InChI=1S/C22H28N6O2/c1-14-7-9-26(12-14)21-15(2)13-28-20(23-21)11-17(24-28)18-6-4-5-8-27(18)22(29)19-10-16(3)25-30-19/h10-11,13-14,18H,4-9,12H2,1-3H3/t14-,18-/m0/s1.

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

[(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 408.51 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[6-methyl-5-[(3S)-3-methylpyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 118667113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).