5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromo-5-fluorophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(3-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2-phenoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

C104H126Br2F2N30O2 — CID 163755413

About 5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromo-5-fluorophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(3-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2-phenoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine

5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromo-5-fluorophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(3-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2-phenoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 163755413) has the molecular formula C104H126Br2F2N30O2 and a molecular weight of 2026.16 g/mol. Its IUPAC name is 5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromo-5-fluorophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(3-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2-phenoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromo-5-fluorophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(3-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2-phenoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
• PubChem CID: 163755413
• Molecular Formula: C104H126Br2F2N30O2
• Molecular Weight: 2026.16 g/mol
• Exact Mass: 2022.90
• IUPAC Name: 5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromo-5-fluorophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(3-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2-phenoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine
• SMILES: CCCCNc1nc(N)nc2ccn(CCOC)c12.CCCCNc1nc(N)nc2ccn(Cc3cc(F)ccc3Br)c12.CCCCNc1nc(N)nc2ccn(Cc3cccc(F)c3)c12.CCCCNc1nc(N)nc2ccn(Cc3ccccc3)c12.CCCCNc1nc(N)nc2ccn(Cc3ccccc3Br)c12.CCCCNc1nc(N)nc2ccn(Cc3ccccc3Oc3ccccc3)c12
• InChI: InChI=1S/C23H25N5O.C17H19BrFN5.C17H20BrN5.C17H20FN5.C17H21N5.C13H21N5O/c1-2-3-14-25-22-21-19(26-23(24)27-22)13-15-28(21)16-17-9-7-8-12-20(17)29-18-10-5-4-6-11-18;1-2-3-7-21-16-15-14(22-17(20)23-16)6-8-24(15)10-11-9-12(19)4-5-13(11)18;1-2-3-9-20-16-15-14(21-17(19)22-16)8-10-23(15)11-12-6-4-5-7-13(12)18;1-2-3-8-20-16-15-14(21-17(19)22-16)7-9-23(15)11-12-5-4-6-13(18)10-12;1-2-3-10-19-16-15-14(20-17(18)21-16)9-11-22(15)12-13-7-5-4-6-8-13;1-3-4-6-15-12-11-10(16-13(14)17-12)5-7-18(11)8-9-19-2/h4-13,15H,2-3,14,16H2,1H3,(H3,24,25,26,27);4-6,8-9H,2-3,7,10H2,1H3,(H3,20,21,22,23);4-8,10H,2-3,9,11H2,1H3,(H3,19,20,21,22);4-7,9-10H,2-3,8,11H2,1H3,(H3,19,20,21,22);4-9,11H,2-3,10,12H2,1H3,(H3,18,19,20,21);5,7H,3-4,6,8-9H2,1-2H3,(H3,14,15,16,17)
• InChIKey: LTQCLLPDQWOAAY-UHFFFAOYSA-N
• XLogP: 21.84
• TPSA: 431.02 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 39
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2026.16
LogP ≤ 5	21.84
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromo-5-fluorophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(3-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2-phenoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The IUPAC name of 5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromo-5-fluorophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(3-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2-phenoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 163755413) is 5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromo-5-fluorophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(3-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2-phenoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromo-5-fluorophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(3-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2-phenoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The canonical SMILES for 5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromo-5-fluorophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(3-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2-phenoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc2ccn(CCOC)c12.CCCCNc1nc(N)nc2ccn(Cc3cc(F)ccc3Br)c12.CCCCNc1nc(N)nc2ccn(Cc3cccc(F)c3)c12.CCCCNc1nc(N)nc2ccn(Cc3ccccc3)c12.CCCCNc1nc(N)nc2ccn(Cc3ccccc3Br)c12.CCCCNc1nc(N)nc2ccn(Cc3ccccc3Oc3ccccc3)c12.

What is the InChIKey of 5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromo-5-fluorophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(3-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2-phenoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

The InChIKey is LTQCLLPDQWOAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O.C17H19BrFN5.C17H20BrN5.C17H20FN5.C17H21N5.C13H21N5O/c1-2-3-14-25-22-21-19(26-23(24)27-22)13-15-28(21)16-17-9-7-8-12-20(17)29-18-10-5-4-6-11-18;1-2-3-7-21-16-15-14(22-17(20)23-16)6-8-24(15)10-11-9-12(19)4-5-13(11)18;1-2-3-9-20-16-15-14(21-17(19)22-16)8-10-23(15)11-12-6-4-5-7-13(12)18;1-2-3-8-20-16-15-14(21-17(19)22-16)7-9-23(15)11-12-5-4-6-13(18)10-12;1-2-3-10-19-16-15-14(20-17(18)21-16)9-11-22(15)12-13-7-5-4-6-8-13;1-3-4-6-15-12-11-10(16-13(14)17-12)5-7-18(11)8-9-19-2/h4-13,15H,2-3,14,16H2,1H3,(H3,24,25,26,27);4-6,8-9H,2-3,7,10H2,1H3,(H3,20,21,22,23);4-8,10H,2-3,9,11H2,1H3,(H3,19,20,21,22);4-7,9-10H,2-3,8,11H2,1H3,(H3,19,20,21,22);4-9,11H,2-3,10,12H2,1H3,(H3,18,19,20,21);5,7H,3-4,6,8-9H2,1-2H3,(H3,14,15,16,17).

What are the key properties of 5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromo-5-fluorophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(3-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2-phenoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine?

5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromo-5-fluorophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(3-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2-phenoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 2026.16 g/mol, XLogP of 21.84, 39 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzyl-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromo-5-fluorophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;5-[(2-bromophenyl)methyl]-4-N-butylpyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(3-fluorophenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine;4-N-butyl-5-[(2-phenoxyphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 163755413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).