2-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine

C27H40N10O — CID 150356248

About 2-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine

2-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine (PubChem CID 150356248) has the molecular formula C27H40N10O and a molecular weight of 520.69 g/mol. Its IUPAC name is 2-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine.

Molecular Properties

• Compound Name: 2-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine
• PubChem CID: 150356248
• Molecular Formula: C27H40N10O
• Molecular Weight: 520.69 g/mol
• Exact Mass: 520.34
• IUPAC Name: 2-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine
• SMILES: NC(N)=NCCCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1
• InChI: InChI=1S/C27H40N10O/c28-26(29)30-12-4-1-5-13-31-27-34-24(23-25(35-27)37(19-32-23)22-6-2-3-7-22)33-21-10-8-20(9-11-21)18-36-14-16-38-17-15-36/h8-11,19,22H,1-7,12-18H2,(H4,28,29,30)(H2,31,33,34,35)
• InChIKey: GUTUVAXJHFERIS-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 144.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.69
LogP ≤ 5	3.37
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-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine?

The IUPAC name of 2-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine (CID 150356248) is 2-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine.

What is the SMILES notation for 2-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine?

The canonical SMILES for 2-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine is NC(N)=NCCCCCNc1nc(Nc2ccc(CN3CCOCC3)cc2)c2ncn(C3CCCC3)c2n1.

What is the InChIKey of 2-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine?

The InChIKey is GUTUVAXJHFERIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N10O/c28-26(29)30-12-4-1-5-13-31-27-34-24(23-25(35-27)37(19-32-23)22-6-2-3-7-22)33-21-10-8-20(9-11-21)18-36-14-16-38-17-15-36/h8-11,19,22H,1-7,12-18H2,(H4,28,29,30)(H2,31,33,34,35).

What are the key properties of 2-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine?

2-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine has a molecular weight of 520.69 g/mol, XLogP of 3.37, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[9-cyclopentyl-6-[4-(morpholin-4-ylmethyl)anilino]purin-2-yl]amino]pentyl]guanidine is sourced from PubChem (CID 150356248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).