(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[[5-[4-[[4-amino-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-hydroxymethyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]oxy]butyl]-4-methyl-1,4-diazepan-1-yl]methyl]phenyl]methanol

C48H65N11O5 — CID 154040173

About (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[[5-[4-[[4-amino-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-hydroxymethyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]oxy]butyl]-4-methyl-1,4-diazepan-1-yl]methyl]phenyl]methanol

(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[[5-[4-[[4-amino-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-hydroxymethyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]oxy]butyl]-4-methyl-1,4-diazepan-1-yl]methyl]phenyl]methanol (PubChem CID 154040173) has the molecular formula C48H65N11O5 and a molecular weight of 876.12 g/mol. Its IUPAC name is (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[[5-[4-[[4-amino-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-hydroxymethyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]oxy]butyl]-4-methyl-1,4-diazepan-1-yl]methyl]phenyl]methanol.

Molecular Properties

• Compound Name: (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[[5-[4-[[4-amino-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-hydroxymethyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]oxy]butyl]-4-methyl-1,4-diazepan-1-yl]methyl]phenyl]methanol
• PubChem CID: 154040173
• Molecular Formula: C48H65N11O5
• Molecular Weight: 876.12 g/mol
• Exact Mass: 875.52
• IUPAC Name: (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[[5-[4-[[4-amino-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-hydroxymethyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]oxy]butyl]-4-methyl-1,4-diazepan-1-yl]methyl]phenyl]methanol
• SMILES: CCCCOc1nc(N)c2[nH]cc(C(O)c3ccc(CN4CCC(CCCCOc5nc(N)c6[nH]cc(C(O)c7ccc(CN8CC(C)OC(C)C8)cc7)c6n5)N(C)CC4)cc3)c2n1
• InChI: InChI=1S/C48H65N11O5/c1-5-6-22-62-47-53-39-37(24-51-41(39)45(49)55-47)43(60)34-14-10-32(11-15-34)28-58-19-18-36(57(4)20-21-58)9-7-8-23-63-48-54-40-38(25-52-42(40)46(50)56-48)44(61)35-16-12-33(13-17-35)29-59-26-30(2)64-31(3)27-59/h10-17,24-25,30-31,36,43-44,51-52,60-61H,5-9,18-23,26-29H2,1-4H3,(H2,49,53,55)(H2,50,54,56)
• InChIKey: UWIYDALEDGNYSL-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 213.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	876.12
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[[5-[4-[[4-amino-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-hydroxymethyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]oxy]butyl]-4-methyl-1,4-diazepan-1-yl]methyl]phenyl]methanol?

The IUPAC name of (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[[5-[4-[[4-amino-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-hydroxymethyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]oxy]butyl]-4-methyl-1,4-diazepan-1-yl]methyl]phenyl]methanol (CID 154040173) is (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[[5-[4-[[4-amino-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-hydroxymethyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]oxy]butyl]-4-methyl-1,4-diazepan-1-yl]methyl]phenyl]methanol.

What is the SMILES notation for (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[[5-[4-[[4-amino-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-hydroxymethyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]oxy]butyl]-4-methyl-1,4-diazepan-1-yl]methyl]phenyl]methanol?

The canonical SMILES for (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[[5-[4-[[4-amino-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-hydroxymethyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]oxy]butyl]-4-methyl-1,4-diazepan-1-yl]methyl]phenyl]methanol is CCCCOc1nc(N)c2[nH]cc(C(O)c3ccc(CN4CCC(CCCCOc5nc(N)c6[nH]cc(C(O)c7ccc(CN8CC(C)OC(C)C8)cc7)c6n5)N(C)CC4)cc3)c2n1.

What is the InChIKey of (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[[5-[4-[[4-amino-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-hydroxymethyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]oxy]butyl]-4-methyl-1,4-diazepan-1-yl]methyl]phenyl]methanol?

The InChIKey is UWIYDALEDGNYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H65N11O5/c1-5-6-22-62-47-53-39-37(24-51-41(39)45(49)55-47)43(60)34-14-10-32(11-15-34)28-58-19-18-36(57(4)20-21-58)9-7-8-23-63-48-54-40-38(25-52-42(40)46(50)56-48)44(61)35-16-12-33(13-17-35)29-59-26-30(2)64-31(3)27-59/h10-17,24-25,30-31,36,43-44,51-52,60-61H,5-9,18-23,26-29H2,1-4H3,(H2,49,53,55)(H2,50,54,56).

What are the key properties of (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[[5-[4-[[4-amino-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-hydroxymethyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]oxy]butyl]-4-methyl-1,4-diazepan-1-yl]methyl]phenyl]methanol?

(4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[[5-[4-[[4-amino-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-hydroxymethyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]oxy]butyl]-4-methyl-1,4-diazepan-1-yl]methyl]phenyl]methanol has a molecular weight of 876.12 g/mol, XLogP of 6.10, 18 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4-amino-2-butoxy-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-[4-[[5-[4-[[4-amino-7-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-hydroxymethyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl]oxy]butyl]-4-methyl-1,4-diazepan-1-yl]methyl]phenyl]methanol is sourced from PubChem (CID 154040173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).