1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one

C21H28N8O3 — CID 118073615

About 1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 118073615) has the molecular formula C21H28N8O3 and a molecular weight of 440.51 g/mol. Its IUPAC name is 1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 118073615
• Molecular Formula: C21H28N8O3
• Molecular Weight: 440.51 g/mol
• Exact Mass: 440.23
• IUPAC Name: 1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)[C@@H](OC)C1
• InChI: InChI=1S/C21H28N8O3/c1-6-17(30)28-8-14(16(10-28)31-5)11-32-21-25-19(24-15-7-23-27(4)9-15)18-20(26-21)29(12-22-18)13(2)3/h6-7,9,12-14,16H,1,8,10-11H2,2-5H3,(H,24,25,26)/t14-,16+/m1/s1
• InChIKey: YXPGWAAIBJCSLR-ZBFHGGJFSA-N
• XLogP: 1.92
• TPSA: 112.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.51
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 118073615) is 1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)[C@@H](OC)C1.

What is the InChIKey of 1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is YXPGWAAIBJCSLR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H28N8O3/c1-6-17(30)28-8-14(16(10-28)31-5)11-32-21-25-19(24-15-7-23-27(4)9-15)18-20(26-21)29(12-22-18)13(2)3/h6-7,9,12-14,16H,1,8,10-11H2,2-5H3,(H,24,25,26)/t14-,16+/m1/s1.

What are the key properties of 1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 440.51 g/mol, XLogP of 1.92, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-methoxy-4-[[6-[(1-methylpyrazol-4-yl)amino]-9-propan-2-ylpurin-2-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118073615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).