5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;5-benzyl-4-N-butyl-7-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclohexylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol

C133H184F3N29O8 — CID 159111423

About 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;5-benzyl-4-N-butyl-7-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclohexylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-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;5-benzyl-4-N-butyl-7-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclohexylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (PubChem CID 159111423) has the molecular formula C133H184F3N29O8 and a molecular weight of 2374.12 g/mol. Its IUPAC name is 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;5-benzyl-4-N-butyl-7-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclohexylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-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;5-benzyl-4-N-butyl-7-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclohexylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
• PubChem CID: 159111423
• Molecular Formula: C133H184F3N29O8
• Molecular Weight: 2374.12 g/mol
• Exact Mass: 2372.48
• IUPAC Name: 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;5-benzyl-4-N-butyl-7-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclohexylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
• SMILES: CCCCNc1nc(C)nc2cc(F)n(Cc3ccccc3)c12.CCCCNc1nc(N)nc2c(F)cn(Cc3ccccc3)c12.CCCC[C@@H](CCO)Nc1nc(C)nc2ccn(CC3CCCO3)c12.CCC[C@@H](CCO)Nc1nc(C)nc2ccn(CC3CCCCC3)c12.CCC[C@@H](CCO)Nc1nc(C)nc2ccn(CC3CCCO3)c12.CCC[C@@H](CCO)Nc1nc(C)nc2ccn(Cc3ccccc3F)c12.CCC[C@@H](CCO)Nc1nc(C)nc2ccn(Cc3ccccc3OC)c12
• InChI: InChI=1S/C21H28N4O2.C20H25FN4O.C20H32N4O.C19H30N4O2.C18H21FN4.C18H28N4O2.C17H20FN5/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;1-3-6-16(10-12-26)24-20-19-18(22-14(2)23-20)9-11-25(19)13-15-7-4-5-8-17(15)21;1-3-7-17(11-13-25)23-20-19-18(21-15(2)22-20)10-12-24(19)14-16-8-5-4-6-9-16;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;1-2-3-9-20-16-15-14(21-17(19)22-16)13(18)11-23(15)10-12-7-5-4-6-8-12/h5-6,8-10,12,17,26H,4,7,11,13-14H2,1-3H3,(H,22,23,24);4-5,7-9,11,16,26H,3,6,10,12-13H2,1-2H3,(H,22,23,24);10,12,16-17,25H,3-9,11,13-14H2,1-2H3,(H,21,22,23);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);4-8,11H,2-3,9-10H2,1H3,(H3,19,20,21,22)/t17-;16-;17-;15-,16?;;14-,15?;/m0000.0./s1
• InChIKey: KENTVQCEKKVQLQ-KDKPFRSFSA-N
• XLogP: 25.64
• TPSA: 454.04 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 37
• Rotatable Bonds: 54
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2374.12
LogP ≤ 5	25.64
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	37

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;5-benzyl-4-N-butyl-7-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclohexylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-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;5-benzyl-4-N-butyl-7-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclohexylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol (CID 159111423) is 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;5-benzyl-4-N-butyl-7-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclohexylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-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;5-benzyl-4-N-butyl-7-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclohexylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-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;5-benzyl-4-N-butyl-7-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclohexylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is CCCCNc1nc(C)nc2cc(F)n(Cc3ccccc3)c12.CCCCNc1nc(N)nc2c(F)cn(Cc3ccccc3)c12.CCCC[C@@H](CCO)Nc1nc(C)nc2ccn(CC3CCCO3)c12.CCC[C@@H](CCO)Nc1nc(C)nc2ccn(CC3CCCCC3)c12.CCC[C@@H](CCO)Nc1nc(C)nc2ccn(CC3CCCO3)c12.CCC[C@@H](CCO)Nc1nc(C)nc2ccn(Cc3ccccc3F)c12.CCC[C@@H](CCO)Nc1nc(C)nc2ccn(Cc3ccccc3OC)c12.

What is the InChIKey of 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;5-benzyl-4-N-butyl-7-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclohexylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol?

The InChIKey is KENTVQCEKKVQLQ-KDKPFRSFSA-N. The full InChI is InChI=1S/C21H28N4O2.C20H25FN4O.C20H32N4O.C19H30N4O2.C18H21FN4.C18H28N4O2.C17H20FN5/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;1-3-6-16(10-12-26)24-20-19-18(22-14(2)23-20)9-11-25(19)13-15-7-4-5-8-17(15)21;1-3-7-17(11-13-25)23-20-19-18(21-15(2)22-20)10-12-24(19)14-16-8-5-4-6-9-16;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;1-2-3-9-20-16-15-14(21-17(19)22-16)13(18)11-23(15)10-12-7-5-4-6-8-12/h5-6,8-10,12,17,26H,4,7,11,13-14H2,1-3H3,(H,22,23,24);4-5,7-9,11,16,26H,3,6,10,12-13H2,1-2H3,(H,22,23,24);10,12,16-17,25H,3-9,11,13-14H2,1-2H3,(H,21,22,23);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);4-8,11H,2-3,9-10H2,1H3,(H3,19,20,21,22)/t17-;16-;17-;15-,16?;;14-,15?;/m0000.0./s1.

What are the key properties of 5-benzyl-N-butyl-6-fluoro-2-methylpyrrolo[3,2-d]pyrimidin-4-amine;5-benzyl-4-N-butyl-7-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclohexylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-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;5-benzyl-4-N-butyl-7-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclohexylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol has a molecular weight of 2374.12 g/mol, XLogP of 25.64, 54 rotatable bonds, 13 hydrogen bond donors, and 37 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;5-benzyl-4-N-butyl-7-fluoropyrrolo[3,2-d]pyrimidine-2,4-diamine;(3S)-3-[[5-(cyclohexylmethyl)-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-fluorophenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[5-[(2-methoxyphenyl)methyl]-2-methylpyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(oxolan-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol is sourced from PubChem (CID 159111423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).