2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine

C₂₅H₃₆N₁₀O — CID 151352382

About 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine

2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine (PubChem CID 151352382) has the molecular formula C₂₅H₃₆N₁₀O and a molecular weight of 492.63 g/mol. Its IUPAC name is 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine.

Molecular Properties

• Compound Name: 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine
• PubChem CID: 151352382
• Molecular Formula: C₂₅H₃₆N₁₀O
• Molecular Weight: 492.63 g/mol
• Exact Mass: 492.31
• IUPAC Name: 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine
• SMILES: NC(N)=NCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
• InChI: InChI=1S/C25H36N10O/c26-24(27)28-10-3-11-29-25-32-22(21-23(33-25)35(17-30-21)20-4-1-2-5-20)31-19-8-6-18(7-9-19)16-34-12-14-36-15-13-34/h6-9,17,20H,1-5,10-16H2,(H4,26,27,28)(H2,29,31,32,33)
• InChIKey: OMTDVDZGKPJABO-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 144.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.63
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine?

The IUPAC name of 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine (CID 151352382) is 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine.

What is the SMILES notation for 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine?

The canonical SMILES for 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine is NC(N)=NCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1.

What is the InChIKey of 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine?

The InChIKey is OMTDVDZGKPJABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N10O/c26-24(27)28-10-3-11-29-25-32-22(21-23(33-25)35(17-30-21)20-4-1-2-5-20)31-19-8-6-18(7-9-19)16-34-12-14-36-15-13-34/h6-9,17,20H,1-5,10-16H2,(H4,26,27,28)(H2,29,31,32,33).

What are the key properties of 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine?

2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine has a molecular weight of 492.63 g/mol, XLogP of 2.59, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]propyl]guanidine is sourced from PubChem (CID 151352382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151352382 — identifiers, structure, computed properties (public domain)

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