5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

C93H130FN21O7S — CID 157112326

About 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (PubChem CID 157112326) has the molecular formula C93H130FN21O7S and a molecular weight of 1705.27 g/mol. Its IUPAC name is 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.

Molecular Properties

• Compound Name: 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
• PubChem CID: 157112326
• Molecular Formula: C93H130FN21O7S
• Molecular Weight: 1705.27 g/mol
• Exact Mass: 1704.02
• IUPAC Name: 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
• SMILES: CCCC(CCO)Nc1nc(C)nc2ccn(CC3CCCO3)c12.CCCC(CCO)Nc1nc(C)nc2ccn(Cc3ccccc3OC)c12.CCCC(CCO)Nc1nc(C)nc2ccn(Cc3cscn3)c12.CCCCC(CCO)Nc1nc(C)nc2ccn(CC3CCCO3)c12.CCCCNc1nc(C)nc2cc(F)n(Cc3ccccc3)c12
• InChI: InChI=1S/C21H28N4O2.C19H30N4O2.C18H21FN4.C18H28N4O2.C17H23N5OS/c1-4-7-17(11-13-26)24-21-20-18(22-15(2)23-21)10-12-25(20)14-16-8-5-6-9-19(16)27-3;1-3-4-6-15(9-11-24)22-19-18-17(20-14(2)21-19)8-10-23(18)13-16-7-5-12-25-16;1-3-4-10-20-18-17-15(21-13(2)22-18)11-16(19)23(17)12-14-8-6-5-7-9-14;1-3-5-14(8-10-23)21-18-17-16(19-13(2)20-18)7-9-22(17)12-15-6-4-11-24-15;1-3-4-13(6-8-23)21-17-16-15(19-12(2)20-17)5-7-22(16)9-14-10-24-11-18-14/h5-6,8-10,12,17,26H,4,7,11,13-14H2,1-3H3,(H,22,23,24);8,10,15-16,24H,3-7,9,11-13H2,1-2H3,(H,20,21,22);5-9,11H,3-4,10,12H2,1-2H3,(H,20,21,22);7,9,14-15,23H,3-6,8,10-12H2,1-2H3,(H,19,20,21);5,7,10-11,13,23H,3-4,6,8-9H2,1-2H3,(H,19,20,21)
• InChIKey: AGZOOILBAUOZGV-UHFFFAOYSA-N
• XLogP: 17.26
• TPSA: 335.20 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 29
• Rotatable Bonds: 40
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1705.27
LogP ≤ 5	17.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

The IUPAC name of 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (CID 157112326) is 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol.

What is the SMILES notation for 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

The canonical SMILES for 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is CCCC(CCO)Nc1nc(C)nc2ccn(CC3CCCO3)c12.CCCC(CCO)Nc1nc(C)nc2ccn(Cc3ccccc3OC)c12.CCCC(CCO)Nc1nc(C)nc2ccn(Cc3cscn3)c12.CCCCC(CCO)Nc1nc(C)nc2ccn(CC3CCCO3)c12.CCCCNc1nc(C)nc2cc(F)n(Cc3ccccc3)c12.

What is the InChIKey of 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

The InChIKey is AGZOOILBAUOZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2.C19H30N4O2.C18H21FN4.C18H28N4O2.C17H23N5OS/c1-4-7-17(11-13-26)24-21-20-18(22-15(2)23-21)10-12-25(20)14-16-8-5-6-9-19(16)27-3;1-3-4-6-15(9-11-24)22-19-18-17(20-14(2)21-19)8-10-23(18)13-16-7-5-12-25-16;1-3-4-10-20-18-17-15(21-13(2)22-18)11-16(19)23(17)12-14-8-6-5-7-9-14;1-3-5-14(8-10-23)21-18-17-16(19-13(2)20-18)7-9-22(17)12-15-6-4-11-24-15;1-3-4-13(6-8-23)21-17-16-15(19-12(2)20-17)5-7-22(16)9-14-10-24-11-18-14/h5-6,8-10,12,17,26H,4,7,11,13-14H2,1-3H3,(H,22,23,24);8,10,15-16,24H,3-7,9,11-13H2,1-2H3,(H,20,21,22);5-9,11H,3-4,10,12H2,1-2H3,(H,20,21,22);7,9,14-15,23H,3-6,8,10-12H2,1-2H3,(H,19,20,21);5,7,10-11,13,23H,3-4,6,8-9H2,1-2H3,(H,19,20,21).

What are the key properties of 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol has a molecular weight of 1705.27 g/mol, XLogP of 17.26, 40 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;3-[[2-methyl-5-(1,3-thiazol-4-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is sourced from PubChem (CID 157112326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).