4-N-[2-[[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluoro-2-pyridinyl]methoxy]ethyl]-5-[[2-[4-[[2-amino-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

C50H50F4N18O3 — CID 126596029

About 4-N-[2-[[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluoro-2-pyridinyl]methoxy]ethyl]-5-[[2-[4-[[2-amino-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-[2-[[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluoro-2-pyridinyl]methoxy]ethyl]-5-[[2-[4-[[2-amino-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 126596029) has the molecular formula C50H50F4N18O3 and a molecular weight of 1027.06 g/mol. Its IUPAC name is 4-N-[2-[[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluoro-2-pyridinyl]methoxy]ethyl]-5-[[2-[4-[[2-amino-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[2-[[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluoro-2-pyridinyl]methoxy]ethyl]-5-[[2-[4-[[2-amino-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 126596029
• Molecular Formula: C50H50F4N18O3
• Molecular Weight: 1027.06 g/mol
• Exact Mass: 1026.42
• IUPAC Name: 4-N-[2-[[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluoro-2-pyridinyl]methoxy]ethyl]-5-[[2-[4-[[2-amino-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(CNc2nc(N)nc3ccn(Cc4nc(COCCNc5nc(N)nc6ccn(Cc7ccnc(CCCCNc8nc(N)nc9ccn(Cc%10ccccc%10OC(F)(F)F)c89)c7)c56)ccc4F)c23)no1
• InChI: InChI=1S/C50H50F4N18O3/c1-29-22-34(69-75-29)24-61-46-43-38(65-49(57)68-46)14-20-72(43)27-39-35(51)10-9-33(62-39)28-73-21-17-60-45-41-36(63-48(56)67-45)12-18-70(41)25-30-11-16-58-32(23-30)7-4-5-15-59-44-42-37(64-47(55)66-44)13-19-71(42)26-31-6-2-3-8-40(31)74-50(52,53)54/h2-3,6,8-14,16,18-20,22-23H,4-5,7,15,17,21,24-28H2,1H3,(H3,55,59,64,66)(H3,56,60,63,67)(H3,57,61,65,68)
• InChIKey: PZPQTOIQKAZKHQ-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 276.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1027.06
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

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-[[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluoro-2-pyridinyl]methoxy]ethyl]-5-[[2-[4-[[2-amino-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 4-N-[2-[[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluoro-2-pyridinyl]methoxy]ethyl]-5-[[2-[4-[[2-amino-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 126596029) is 4-N-[2-[[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluoro-2-pyridinyl]methoxy]ethyl]-5-[[2-[4-[[2-amino-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

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

The canonical SMILES for 4-N-[2-[[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluoro-2-pyridinyl]methoxy]ethyl]-5-[[2-[4-[[2-amino-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(CNc2nc(N)nc3ccn(Cc4nc(COCCNc5nc(N)nc6ccn(Cc7ccnc(CCCCNc8nc(N)nc9ccn(Cc%10ccccc%10OC(F)(F)F)c89)c7)c56)ccc4F)c23)no1.

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

The InChIKey is PZPQTOIQKAZKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50F4N18O3/c1-29-22-34(69-75-29)24-61-46-43-38(65-49(57)68-46)14-20-72(43)27-39-35(51)10-9-33(62-39)28-73-21-17-60-45-41-36(63-48(56)67-45)12-18-70(41)25-30-11-16-58-32(23-30)7-4-5-15-59-44-42-37(64-47(55)66-44)13-19-71(42)26-31-6-2-3-8-40(31)74-50(52,53)54/h2-3,6,8-14,16,18-20,22-23H,4-5,7,15,17,21,24-28H2,1H3,(H3,55,59,64,66)(H3,56,60,63,67)(H3,57,61,65,68).

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

4-N-[2-[[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluoro-2-pyridinyl]methoxy]ethyl]-5-[[2-[4-[[2-amino-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1027.06 g/mol, XLogP of 7.61, 22 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[2-[[6-[[2-amino-4-[(5-methyl-1,2-oxazol-3-yl)methylamino]pyrrolo[3,2-d]pyrimidin-5-yl]methyl]-5-fluoro-2-pyridinyl]methoxy]ethyl]-5-[[2-[4-[[2-amino-5-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-4-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 126596029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).