6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one

C₂₇H₃₅N₉O₂ — CID 154702441

About 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 154702441) has the molecular formula C₂₇H₃₅N₉O₂ and a molecular weight of 517.64 g/mol. Its IUPAC name is 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

• Compound Name: 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one
• PubChem CID: 154702441
• Molecular Formula: C₂₇H₃₅N₉O₂
• Molecular Weight: 517.64 g/mol
• Exact Mass: 517.29
• IUPAC Name: 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one
• SMILES: CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CN5CCN(C)CC5)cc4)nc3)c2n1
• InChI: InChI=1S/C27H35N9O2/c1-3-4-15-38-26-32-24(28)23-25(33-26)36(27(37)31-23)18-20-7-10-22(29-16-20)30-21-8-5-19(6-9-21)17-35-13-11-34(2)12-14-35/h5-10,16H,3-4,11-15,17-18H2,1-2H3,(H,29,30)(H,31,37)(H2,28,32,33)
• InChIKey: FIJKPPKXIILUOI-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 130.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.64
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?

The IUPAC name of 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one (CID 154702441) is 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one.

What is the SMILES notation for 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?

The canonical SMILES for 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(Nc4ccc(CN5CCN(C)CC5)cc4)nc3)c2n1.

What is the InChIKey of 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?

The InChIKey is FIJKPPKXIILUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O2/c1-3-4-15-38-26-32-24(28)23-25(33-26)36(27(37)31-23)18-20-7-10-22(29-16-20)30-21-8-5-19(6-9-21)17-35-13-11-34(2)12-14-35/h5-10,16H,3-4,11-15,17-18H2,1-2H3,(H,29,30)(H,31,37)(H2,28,32,33).

What are the key properties of 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one?

6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 517.64 g/mol, XLogP of 2.82, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-butoxy-9-[[6-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 154702441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154702441 — identifiers, structure, computed properties (public domain)

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