(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine

C₉₇H₁₂₆F₃N₂₅O₆ — CID 163443524

About (3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine

(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 163443524) has the molecular formula C₉₇H₁₂₆F₃N₂₅O₆ and a molecular weight of 1795.24 g/mol. Its IUPAC name is (3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: (3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 163443524
• Molecular Formula: C₉₇H₁₂₆F₃N₂₅O₆
• Molecular Weight: 1795.24 g/mol
• Exact Mass: 1794.03
• IUPAC Name: (3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: CCCC(C)Nc1nc(N)nc2ccn(Cc3c(OC)cccc3OC)c12.CCCCC(C)Nc1nc(N)nc2c(F)cn(Cc3ccccc3)c12.CCCCNc1nc(N)nc2ccn(Cc3c(OC)cccc3OC)c12.CCCC[C@@H](CCO)Nc1nc(N)nc2c(F)cn(Cc3ccccc3)c12.CCC[C@@H](CCO)Nc1nc(N)nc2c(F)cn(Cc3ccccc3)c12
• InChI: InChI=1S/C20H26FN5O.C20H27N5O2.C19H24FN5O.C19H24FN5.C19H25N5O2/c1-2-3-9-15(10-11-27)23-19-18-17(24-20(22)25-19)16(21)13-26(18)12-14-7-5-4-6-8-14;1-5-7-13(2)22-19-18-15(23-20(21)24-19)10-11-25(18)12-14-16(26-3)8-6-9-17(14)27-4;1-2-6-14(9-10-26)22-18-17-16(23-19(21)24-18)15(20)12-25(17)11-13-7-4-3-5-8-13;1-3-4-8-13(2)22-18-17-16(23-19(21)24-18)15(20)12-25(17)11-14-9-6-5-7-10-14;1-4-5-10-21-18-17-14(22-19(20)23-18)9-11-24(17)12-13-15(25-2)7-6-8-16(13)26-3/h4-8,13,15,27H,2-3,9-12H2,1H3,(H3,22,23,24,25);6,8-11,13H,5,7,12H2,1-4H3,(H3,21,22,23,24);3-5,7-8,12,14,26H,2,6,9-11H2,1H3,(H3,21,22,23,24);5-7,9-10,12-13H,3-4,8,11H2,1-2H3,(H3,21,22,23,24);6-9,11H,4-5,10,12H2,1-3H3,(H3,20,21,22,23)/t15-;;14-;;/m0.0../s1
• InChIKey: BAOOAKFGBMFXOY-FBIQYFSHSA-N
• XLogP: 17.88
• TPSA: 421.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 31
• Rotatable Bonds: 40
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1795.24
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of (3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 163443524) is (3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for (3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for (3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCC(C)Nc1nc(N)nc2ccn(Cc3c(OC)cccc3OC)c12.CCCCC(C)Nc1nc(N)nc2c(F)cn(Cc3ccccc3)c12.CCCCNc1nc(N)nc2ccn(Cc3c(OC)cccc3OC)c12.CCCC[C@@H](CCO)Nc1nc(N)nc2c(F)cn(Cc3ccccc3)c12.CCC[C@@H](CCO)Nc1nc(N)nc2c(F)cn(Cc3ccccc3)c12.

What is the InChIKey of (3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is BAOOAKFGBMFXOY-FBIQYFSHSA-N. The full InChI is InChI=1S/C20H26FN5O.C20H27N5O2.C19H24FN5O.C19H24FN5.C19H25N5O2/c1-2-3-9-15(10-11-27)23-19-18-17(24-20(22)25-19)16(21)13-26(18)12-14-7-5-4-6-8-14;1-5-7-13(2)22-19-18-15(23-20(21)24-19)10-11-25(18)12-14-16(26-3)8-6-9-17(14)27-4;1-2-6-14(9-10-26)22-18-17-16(23-19(21)24-18)15(20)12-25(17)11-13-7-4-3-5-8-13;1-3-4-8-13(2)22-18-17-16(23-19(21)24-18)15(20)12-25(17)11-14-9-6-5-7-10-14;1-4-5-10-21-18-17-14(22-19(20)23-18)9-11-24(17)12-13-15(25-2)7-6-8-16(13)26-3/h4-8,13,15,27H,2-3,9-12H2,1H3,(H3,22,23,24,25);6,8-11,13H,5,7,12H2,1-4H3,(H3,21,22,23,24);3-5,7-8,12,14,26H,2,6,9-11H2,1H3,(H3,21,22,23,24);5-7,9-10,12-13H,3-4,8,11H2,1-2H3,(H3,21,22,23,24);6-9,11H,4-5,10,12H2,1-3H3,(H3,20,21,22,23)/t15-;;14-;;/m0.0../s1.

What are the key properties of (3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine?

(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 1795.24 g/mol, XLogP of 17.88, 40 rotatable bonds, 12 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]heptan-1-ol;(3S)-3-[(2-amino-5-benzyl-7-fluoropyrrolo[3,2-d]pyrimidin-4-yl)amino]hexan-1-ol;5-benzyl-7-fluoro-4-N-hexan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2,6-dimethoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2,6-dimethoxyphenyl)methyl]-4-N-pentan-2-ylpyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 163443524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163443524 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.