4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol

C31H37FN6O3 — CID 177317320

About 4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol

4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol (PubChem CID 177317320) has the molecular formula C31H37FN6O3 and a molecular weight of 560.67 g/mol. Its IUPAC name is 4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol.

Molecular Properties

• Compound Name: 4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol
• PubChem CID: 177317320
• Molecular Formula: C31H37FN6O3
• Molecular Weight: 560.67 g/mol
• Exact Mass: 560.29
• IUPAC Name: 4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol
• SMILES: CCCC(C#CCO)Nc1nc(N)nc2c3cc(F)ccc3n(Cc3cc(CNC4CCOCC4)ccc3OC)c12
• InChI: InChI=1S/C31H37FN6O3/c1-3-5-24(6-4-13-39)35-30-29-28(36-31(33)37-30)25-17-22(32)8-9-26(25)38(29)19-21-16-20(7-10-27(21)40-2)18-34-23-11-14-41-15-12-23/h7-10,16-17,23-24,34,39H,3,5,11-15,18-19H2,1-2H3,(H3,33,35,36,37)
• InChIKey: LJIWPUHPJVXNAN-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.67
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol?

The IUPAC name of 4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol (CID 177317320) is 4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol.

What is the SMILES notation for 4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol?

The canonical SMILES for 4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol is CCCC(C#CCO)Nc1nc(N)nc2c3cc(F)ccc3n(Cc3cc(CNC4CCOCC4)ccc3OC)c12.

What is the InChIKey of 4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol?

The InChIKey is LJIWPUHPJVXNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O3/c1-3-5-24(6-4-13-39)35-30-29-28(36-31(33)37-30)25-17-22(32)8-9-26(25)38(29)19-21-16-20(7-10-27(21)40-2)18-34-23-11-14-41-15-12-23/h7-10,16-17,23-24,34,39H,3,5,11-15,18-19H2,1-2H3,(H3,33,35,36,37).

What are the key properties of 4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol?

4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol has a molecular weight of 560.67 g/mol, XLogP of 4.21, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-8-fluoro-5-[[2-methoxy-5-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hept-2-yn-1-ol is sourced from PubChem (CID 177317320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).