5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol

C29H38N6O2 — CID 177317565

About 5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol

5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol (PubChem CID 177317565) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol.

Molecular Properties

• Compound Name: 5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol
• PubChem CID: 177317565
• Molecular Formula: C29H38N6O2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.31
• IUPAC Name: 5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol
• SMILES: CCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CC(N)CCC4)ccc3OC)c12.CO
• InChI: InChI=1S/C28H34N6O.CH4O/c1-3-4-14-31-27-26-25(32-28(30)33-27)22-10-5-6-11-23(22)34(26)17-20-15-19(12-13-24(20)35-2)18-8-7-9-21(29)16-18;1-2/h5-6,10-13,15-16,21H,3-4,7-9,14,17,29H2,1-2H3,(H3,30,31,32,33);2H,1H3
• InChIKey: FVBNNSUCYOPJOI-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 124.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol?

The IUPAC name of 5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol (CID 177317565) is 5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol.

What is the SMILES notation for 5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol?

The canonical SMILES for 5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol is CCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(C4=CC(N)CCC4)ccc3OC)c12.CO.

What is the InChIKey of 5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol?

The InChIKey is FVBNNSUCYOPJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O.CH4O/c1-3-4-14-31-27-26-25(32-28(30)33-27)22-10-5-6-11-23(22)34(26)17-20-15-19(12-13-24(20)35-2)18-8-7-9-21(29)16-18;1-2/h5-6,10-13,15-16,21H,3-4,7-9,14,17,29H2,1-2H3,(H3,30,31,32,33);2H,1H3.

What are the key properties of 5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol?

5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol has a molecular weight of 502.66 g/mol, XLogP of 4.94, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(3-aminocyclohexen-1-yl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;methanol is sourced from PubChem (CID 177317565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).