6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine

C32H39N9O2 — CID 123813071

About 6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine

6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine (PubChem CID 123813071) has the molecular formula C32H39N9O2 and a molecular weight of 581.73 g/mol. Its IUPAC name is 6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine.

Molecular Properties

• Compound Name: 6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine
• PubChem CID: 123813071
• Molecular Formula: C32H39N9O2
• Molecular Weight: 581.73 g/mol
• Exact Mass: 581.32
• IUPAC Name: 6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine
• SMILES: [H]/N=C(\C=C)N1CCCC(n2cnc3c(NCc4ccccc4)nc(Nc4ccc(OCCN5CCOCC5)cc4)nc32)C1
• InChI: InChI=1S/C32H39N9O2/c1-2-28(33)40-14-6-9-26(22-40)41-23-35-29-30(34-21-24-7-4-3-5-8-24)37-32(38-31(29)41)36-25-10-12-27(13-11-25)43-20-17-39-15-18-42-19-16-39/h2-5,7-8,10-13,23,26,33H,1,6,9,14-22H2,(H2,34,36,37,38)/b33-28+
• InChIKey: RTIIBZUOSJZGGR-PJJLUWSFSA-N
• XLogP: 4.69
• TPSA: 116.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.73
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine?

The IUPAC name of 6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine (CID 123813071) is 6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine.

What is the SMILES notation for 6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine?

The canonical SMILES for 6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine is [H]/N=C(\C=C)N1CCCC(n2cnc3c(NCc4ccccc4)nc(Nc4ccc(OCCN5CCOCC5)cc4)nc32)C1.

What is the InChIKey of 6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine?

The InChIKey is RTIIBZUOSJZGGR-PJJLUWSFSA-N. The full InChI is InChI=1S/C32H39N9O2/c1-2-28(33)40-14-6-9-26(22-40)41-23-35-29-30(34-21-24-7-4-3-5-8-24)37-32(38-31(29)41)36-25-10-12-27(13-11-25)43-20-17-39-15-18-42-19-16-39/h2-5,7-8,10-13,23,26,33H,1,6,9,14-22H2,(H2,34,36,37,38)/b33-28+.

What are the key properties of 6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine?

6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine has a molecular weight of 581.73 g/mol, XLogP of 4.69, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-benzyl-2-N-[4-(2-morpholin-4-ylethoxy)phenyl]-9-(1-prop-2-enimidoylpiperidin-3-yl)purine-2,6-diamine is sourced from PubChem (CID 123813071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).