4-N-[2-[2-[[2-[[2-amino-4-[2-[[2-[[2-amino-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]methoxy]ethylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]oxy]ethoxy]ethyl]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

C51H55N19O4 — CID 126596167

About 4-N-[2-[2-[[2-[[2-amino-4-[2-[[2-[[2-amino-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]methoxy]ethylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]oxy]ethoxy]ethyl]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-[2-[2-[[2-[[2-amino-4-[2-[[2-[[2-amino-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]methoxy]ethylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]oxy]ethoxy]ethyl]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 126596167) has the molecular formula C51H55N19O4 and a molecular weight of 998.13 g/mol. Its IUPAC name is 4-N-[2-[2-[[2-[[2-amino-4-[2-[[2-[[2-amino-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]methoxy]ethylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]oxy]ethoxy]ethyl]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-[2-[[2-[[2-amino-4-[2-[[2-[[2-amino-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]methoxy]ethylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]oxy]ethoxy]ethyl]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 126596167
• Molecular Formula: C51H55N19O4
• Molecular Weight: 998.13 g/mol
• Exact Mass: 997.47
• IUPAC Name: 4-N-[2-[2-[[2-[[2-amino-4-[2-[[2-[[2-amino-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]methoxy]ethylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]oxy]ethoxy]ethyl]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: Cc1cccc(Cn2ccc3nc(N)nc(NCCOCCOc4ccnc(Cn5ccc6nc(N)nc(NCCOCc7ccnc(Cn8ccc9nc(N)nc(NCc%10cc(C%11CC%11)on%10)c98)c7)c65)c4)c32)n1
• InChI: InChI=1S/C51H55N19O4/c1-31-3-2-4-34(60-31)27-68-16-9-39-43(68)46(64-49(52)61-39)57-14-19-71-21-22-73-38-8-13-56-37(24-38)29-70-18-10-40-44(70)47(65-50(53)62-40)58-15-20-72-30-32-7-12-55-36(23-32)28-69-17-11-41-45(69)48(66-51(54)63-41)59-26-35-25-42(74-67-35)33-5-6-33/h2-4,7-13,16-18,23-25,33H,5-6,14-15,19-22,26-30H2,1H3,(H3,52,57,61,64)(H3,53,58,62,65)(H3,54,59,63,66)
• InChIKey: PNIVSYLNNRBEMJ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 298.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	998.13
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-[2-[[2-[[2-amino-4-[2-[[2-[[2-amino-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]methoxy]ethylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]oxy]ethoxy]ethyl]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[2-[2-[[2-[[2-amino-4-[2-[[2-[[2-amino-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]methoxy]ethylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]oxy]ethoxy]ethyl]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 126596167) is 4-N-[2-[2-[[2-[[2-amino-4-[2-[[2-[[2-amino-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]methoxy]ethylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]oxy]ethoxy]ethyl]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[2-[2-[[2-[[2-amino-4-[2-[[2-[[2-amino-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]methoxy]ethylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]oxy]ethoxy]ethyl]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[2-[2-[[2-[[2-amino-4-[2-[[2-[[2-amino-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]methoxy]ethylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]oxy]ethoxy]ethyl]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cccc(Cn2ccc3nc(N)nc(NCCOCCOc4ccnc(Cn5ccc6nc(N)nc(NCCOCc7ccnc(Cn8ccc9nc(N)nc(NCc%10cc(C%11CC%11)on%10)c98)c7)c65)c4)c32)n1.

What is the InChIKey of 4-N-[2-[2-[[2-[[2-amino-4-[2-[[2-[[2-amino-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]methoxy]ethylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]oxy]ethoxy]ethyl]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is PNIVSYLNNRBEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55N19O4/c1-31-3-2-4-34(60-31)27-68-16-9-39-43(68)46(64-49(52)61-39)57-14-19-71-21-22-73-38-8-13-56-37(24-38)29-70-18-10-40-44(70)47(65-50(53)62-40)58-15-20-72-30-32-7-12-55-36(23-32)28-69-17-11-41-45(69)48(66-51(54)63-41)59-26-35-25-42(74-67-35)33-5-6-33/h2-4,7-13,16-18,23-25,33H,5-6,14-15,19-22,26-30H2,1H3,(H3,52,57,61,64)(H3,53,58,62,65)(H3,54,59,63,66).

What are the key properties of 4-N-[2-[2-[[2-[[2-amino-4-[2-[[2-[[2-amino-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]methoxy]ethylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]oxy]ethoxy]ethyl]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

4-N-[2-[2-[[2-[[2-amino-4-[2-[[2-[[2-amino-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]methoxy]ethylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]oxy]ethoxy]ethyl]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 998.13 g/mol, XLogP of 5.92, 24 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[2-[[2-[[2-amino-4-[2-[[2-[[2-amino-4-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]methoxy]ethylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-4-pyridinyl]oxy]ethoxy]ethyl]-5-[(6-methyl-2-pyridinyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 126596167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).