7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

C50H57F3N18O3 — CID 126596028

About 7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 126596028) has the molecular formula C50H57F3N18O3 and a molecular weight of 1015.12 g/mol. Its IUPAC name is 7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 126596028
• Molecular Formula: C50H57F3N18O3
• Molecular Weight: 1015.12 g/mol
• Exact Mass: 1014.48
• IUPAC Name: 7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: Cc1cc(CNc2nc(N)nc3c(CC(C)OCCNc4nc(N)nc5ccn(Cc6cc(CCCCNc7nc(N)nc8ccn(C[C@H]9CCCO9)c78)ccn6)c45)cn(Cc4cccc(C(F)(F)F)n4)c23)no1
• InChI: InChI=1S/C50H57F3N18O3/c1-29(21-32-25-71(26-33-8-5-10-39(61-33)50(51,52)53)43-40(32)64-49(56)67-46(43)60-24-34-22-30(2)74-68-34)72-20-16-59-45-41-37(62-48(55)66-45)12-17-69(41)27-35-23-31(11-15-57-35)7-3-4-14-58-44-42-38(63-47(54)65-44)13-18-70(42)28-36-9-6-19-73-36/h5,8,10-13,15,17-18,22-23,25,29,36H,3-4,6-7,9,14,16,19-21,24,26-28H2,1-2H3,(H3,54,58,63,65)(H3,55,59,62,66)(H3,56,60,64,67)/t29?,36-/m1/s1
• InChIKey: XPXHCFCVLGNGFD-YVSJXSHXSA-N
• XLogP: 7.15
• TPSA: 276.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 22
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1015.12
LogP ≤ 5	7.15
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 7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 126596028) is 7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is Cc1cc(CNc2nc(N)nc3c(CC(C)OCCNc4nc(N)nc5ccn(Cc6cc(CCCCNc7nc(N)nc8ccn(C[C@H]9CCCO9)c78)ccn6)c45)cn(Cc4cccc(C(F)(F)F)n4)c23)no1.

What is the InChIKey of 7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is XPXHCFCVLGNGFD-YVSJXSHXSA-N. The full InChI is InChI=1S/C50H57F3N18O3/c1-29(21-32-25-71(26-33-8-5-10-39(61-33)50(51,52)53)43-40(32)64-49(56)67-46(43)60-24-34-22-30(2)74-68-34)72-20-16-59-45-41-37(62-48(55)66-45)12-17-69(41)27-35-23-31(11-15-57-35)7-3-4-14-58-44-42-38(63-47(54)65-44)13-18-70(42)28-36-9-6-19-73-36/h5,8,10-13,15,17-18,22-23,25,29,36H,3-4,6-7,9,14,16,19-21,24,26-28H2,1-2H3,(H3,54,58,63,65)(H3,55,59,62,66)(H3,56,60,64,67)/t29?,36-/m1/s1.

What are the key properties of 7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1015.12 g/mol, XLogP of 7.15, 22 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-[[2-amino-5-[[4-[4-[[2-amino-5-[[(2R)-oxolan-2-yl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]butyl]-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]ethoxy]propyl]-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-[[6-(trifluoromethyl)-2-pyridinyl]methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 126596028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).