4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane

C₃₃H₄₇FN₆O — CID 177317662

About 4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane

4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane (PubChem CID 177317662) has the molecular formula C₃₃H₄₇FN₆O and a molecular weight of 562.78 g/mol. Its IUPAC name is 4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane.

Molecular Properties

• Compound Name: 4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane
• PubChem CID: 177317662
• Molecular Formula: C₃₃H₄₇FN₆O
• Molecular Weight: 562.78 g/mol
• Exact Mass: 562.38
• IUPAC Name: 4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane
• SMILES: CC.CCCCNc1nc(N)nc2c3cc(F)ccc3n(Cc3cc(CNC4CCCC(C)(C)C4)ccc3OC)c12
• InChI: InChI=1S/C31H41FN6O.C2H6/c1-5-6-14-34-29-28-27(36-30(33)37-29)24-16-22(32)10-11-25(24)38(28)19-21-15-20(9-12-26(21)39-4)18-35-23-8-7-13-31(2,3)17-23;1-2/h9-12,15-16,23,35H,5-8,13-14,17-19H2,1-4H3,(H3,33,34,36,37);1-2H3
• InChIKey: FCKBFSOIBMZKGZ-UHFFFAOYSA-N
• XLogP: 7.66
• TPSA: 90.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.78
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane?

The IUPAC name of 4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane (CID 177317662) is 4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane.

What is the SMILES notation for 4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane?

The canonical SMILES for 4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane is CC.CCCCNc1nc(N)nc2c3cc(F)ccc3n(Cc3cc(CNC4CCCC(C)(C)C4)ccc3OC)c12.

What is the InChIKey of 4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane?

The InChIKey is FCKBFSOIBMZKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN6O.C2H6/c1-5-6-14-34-29-28-27(36-30(33)37-29)24-16-22(32)10-11-25(24)38(28)19-21-15-20(9-12-26(21)39-4)18-35-23-8-7-13-31(2,3)17-23;1-2/h9-12,15-16,23,35H,5-8,13-14,17-19H2,1-4H3,(H3,33,34,36,37);1-2H3.

What are the key properties of 4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane?

4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane has a molecular weight of 562.78 g/mol, XLogP of 7.66, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-butyl-5-[[5-[[(3,3-dimethylcyclohexyl)amino]methyl]-2-methoxyphenyl]methyl]-8-fluoropyrimido[5,4-b]indole-2,4-diamine;ethane is sourced from PubChem (CID 177317662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177317662 — identifiers, structure, computed properties (public domain)

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