4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal

C₃₁H₄₅N₉O₂S — CID 145096806

About 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal

4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal (PubChem CID 145096806) has the molecular formula C₃₁H₄₅N₉O₂S and a molecular weight of 607.83 g/mol. Its IUPAC name is 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal.

Molecular Properties

• Compound Name: 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal
• PubChem CID: 145096806
• Molecular Formula: C₃₁H₄₅N₉O₂S
• Molecular Weight: 607.83 g/mol
• Exact Mass: 607.34
• IUPAC Name: 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal
• SMILES: C=CC=O.CC(C)n1cnc2c(Nc3cn[nH]c3)nc(N3CCCC3)nc21.CN.O=S1CCC(Cc2ccccc2)CC1
• InChI: InChI=1S/C15H20N8.C12H16OS.C3H4O.CH5N/c1-10(2)23-9-16-12-13(19-11-7-17-18-8-11)20-15(21-14(12)23)22-5-3-4-6-22;13-14-8-6-12(7-9-14)10-11-4-2-1-3-5-11;1-2-3-4;1-2/h7-10H,3-6H2,1-2H3,(H,17,18)(H,19,20,21);1-5,12H,6-10H2;2-3H,1H2;2H2,1H3
• InChIKey: PYZZPNXFYPRTGW-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 147.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.83
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal?

The IUPAC name of 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal (CID 145096806) is 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal.

What is the SMILES notation for 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal?

The canonical SMILES for 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal is C=CC=O.CC(C)n1cnc2c(Nc3cn[nH]c3)nc(N3CCCC3)nc21.CN.O=S1CCC(Cc2ccccc2)CC1.

What is the InChIKey of 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal?

The InChIKey is PYZZPNXFYPRTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N8.C12H16OS.C3H4O.CH5N/c1-10(2)23-9-16-12-13(19-11-7-17-18-8-11)20-15(21-14(12)23)22-5-3-4-6-22;13-14-8-6-12(7-9-14)10-11-4-2-1-3-5-11;1-2-3-4;1-2/h7-10H,3-6H2,1-2H3,(H,17,18)(H,19,20,21);1-5,12H,6-10H2;2-3H,1H2;2H2,1H3.

What are the key properties of 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal?

4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal has a molecular weight of 607.83 g/mol, XLogP of 4.81, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzylthiane 1-oxide;methanamine;9-propan-2-yl-N-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylpurin-6-amine;prop-2-enal is sourced from PubChem (CID 145096806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 145096806 — identifiers, structure, computed properties (public domain)

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