1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol

C₄₄H₅₅FN₁₀O₃ — CID 155327876

About 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol

1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol (PubChem CID 155327876) has the molecular formula C₄₄H₅₅FN₁₀O₃ and a molecular weight of 790.99 g/mol. Its IUPAC name is 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol
• PubChem CID: 155327876
• Molecular Formula: C₄₄H₅₅FN₁₀O₃
• Molecular Weight: 790.99 g/mol
• Exact Mass: 790.44
• IUPAC Name: 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol
• SMILES: CCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CC(F)C(CCCCOc5nc(N)c6[nH]cc(Cc7ccc(CN8CCC(O)C8)cc7)c6n5)C4)cc3)c2n1
• InChI: InChI=1S/C44H55FN10O3/c1-2-3-17-57-43-50-37-33(21-48-39(37)41(46)52-43)20-29-9-13-31(14-10-29)24-55-25-32(36(45)27-55)6-4-5-18-58-44-51-38-34(22-49-40(38)42(47)53-44)19-28-7-11-30(12-8-28)23-54-16-15-35(56)26-54/h7-14,21-22,32,35-36,48-49,56H,2-6,15-20,23-27H2,1H3,(H2,46,50,52)(H2,47,51,53)
• InChIKey: QYDNXFOBIANDNG-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 180.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.99
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol?

The IUPAC name of 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol (CID 155327876) is 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol.

What is the SMILES notation for 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol?

The canonical SMILES for 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol is CCCCOc1nc(N)c2[nH]cc(Cc3ccc(CN4CC(F)C(CCCCOc5nc(N)c6[nH]cc(Cc7ccc(CN8CCC(O)C8)cc7)c6n5)C4)cc3)c2n1.

What is the InChIKey of 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol?

The InChIKey is QYDNXFOBIANDNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55FN10O3/c1-2-3-17-57-43-50-37-33(21-48-39(37)41(46)52-43)20-29-9-13-31(14-10-29)24-55-25-32(36(45)27-55)6-4-5-18-58-44-51-38-34(22-49-40(38)42(47)53-44)19-28-7-11-30(12-8-28)23-54-16-15-35(56)26-54/h7-14,21-22,32,35-36,48-49,56H,2-6,15-20,23-27H2,1H3,(H2,46,50,52)(H2,47,51,53).

What are the key properties of 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol?

1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol has a molecular weight of 790.99 g/mol, XLogP of 6.34, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[[4-amino-2-[4-[1-[[4-[(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]phenyl]methyl]-4-fluoropyrrolidin-3-yl]butoxy]-5H-pyrrolo[3,2-d]pyrimidin-7-yl]methyl]phenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 155327876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155327876 — identifiers, structure, computed properties (public domain)

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