5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol

C30H44N6O3 — CID 177317568

About 5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol

5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol (PubChem CID 177317568) has the molecular formula C30H44N6O3 and a molecular weight of 536.72 g/mol. Its IUPAC name is 5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol.

Molecular Properties

• Compound Name: 5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol
• PubChem CID: 177317568
• Molecular Formula: C30H44N6O3
• Molecular Weight: 536.72 g/mol
• Exact Mass: 536.35
• IUPAC Name: 5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol
• SMILES: CCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CN)ccc3OC)c12.CCO.OC1CCCC1
• InChI: InChI=1S/C23H28N6O.C5H10O.C2H6O/c1-3-4-11-26-22-21-20(27-23(25)28-22)17-7-5-6-8-18(17)29(21)14-16-12-15(13-24)9-10-19(16)30-2;6-5-3-1-2-4-5;1-2-3/h5-10,12H,3-4,11,13-14,24H2,1-2H3,(H3,25,26,27,28);5-6H,1-4H2;3H,2H2,1H3
• InChIKey: JMVMSMYBFHHXSQ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 144.47 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.72
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol?

The IUPAC name of 5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol (CID 177317568) is 5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol.

What is the SMILES notation for 5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol?

The canonical SMILES for 5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol is CCCCNc1nc(N)nc2c3ccccc3n(Cc3cc(CN)ccc3OC)c12.CCO.OC1CCCC1.

What is the InChIKey of 5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol?

The InChIKey is JMVMSMYBFHHXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.C5H10O.C2H6O/c1-3-4-11-26-22-21-20(27-23(25)28-22)17-7-5-6-8-18(17)29(21)14-16-12-15(13-24)9-10-19(16)30-2;6-5-3-1-2-4-5;1-2-3/h5-10,12H,3-4,11,13-14,24H2,1-2H3,(H3,25,26,27,28);5-6H,1-4H2;3H,2H2,1H3.

What are the key properties of 5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol?

5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol has a molecular weight of 536.72 g/mol, XLogP of 4.81, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(aminomethyl)-2-methoxyphenyl]methyl]-4-N-butylpyrimido[5,4-b]indole-2,4-diamine;cyclopentanol;ethanol is sourced from PubChem (CID 177317568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).