1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

C22H26N8O — CID 90168617

About 1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone

1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (PubChem CID 90168617) has the molecular formula C22H26N8O and a molecular weight of 418.51 g/mol. Its IUPAC name is 1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: 1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
• PubChem CID: 90168617
• Molecular Formula: C22H26N8O
• Molecular Weight: 418.51 g/mol
• Exact Mass: 418.22
• IUPAC Name: 1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone
• SMILES: CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C45CC(C4)C5)C3)ncnc21
• InChI: InChI=1S/C22H26N8O/c1-3-30-19(15-9-23-13(2)24-10-15)28-17-18(25-12-26-20(17)30)27-16-4-5-29(11-16)21(31)22-6-14(7-22)8-22/h9-10,12,14,16H,3-8,11H2,1-2H3,(H,25,26,27)/t14?,16-,22?/m0/s1
• InChIKey: ZSQXBRZINFZUHS-DRCDNIGYSA-N
• XLogP: 2.42
• TPSA: 101.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.51
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?

The IUPAC name of 1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone (CID 90168617) is 1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone.

What is the SMILES notation for 1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?

The canonical SMILES for 1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C45CC(C4)C5)C3)ncnc21.

What is the InChIKey of 1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?

The InChIKey is ZSQXBRZINFZUHS-DRCDNIGYSA-N. The full InChI is InChI=1S/C22H26N8O/c1-3-30-19(15-9-23-13(2)24-10-15)28-17-18(25-12-26-20(17)30)27-16-4-5-29(11-16)21(31)22-6-14(7-22)8-22/h9-10,12,14,16H,3-8,11H2,1-2H3,(H,25,26,27)/t14?,16-,22?/m0/s1.

What are the key properties of 1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone?

1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone has a molecular weight of 418.51 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bicyclo[1.1.1]pentanyl-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 90168617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).