(3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol

C29H38N6O3 — CID 172677851

About (3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol

(3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol (PubChem CID 172677851) has the molecular formula C29H38N6O3 and a molecular weight of 518.66 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol.

Molecular Properties

• Compound Name: (3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol
• PubChem CID: 172677851
• Molecular Formula: C29H38N6O3
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.30
• IUPAC Name: (3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol
• SMILES: CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCOC4)ccc3OC)c12
• InChI: InChI=1S/C29H38N6O3/c1-3-6-21(11-13-36)32-28-27-26(33-29(30)34-28)23-7-4-5-8-24(23)35(27)17-20-15-19(9-10-25(20)37-2)16-31-22-12-14-38-18-22/h4-5,7-10,15,21-22,31,36H,3,6,11-14,16-18H2,1-2H3,(H3,30,32,33,34)/t21-,22-/m0/s1
• InChIKey: IIFCCEWBZBDLAS-VXKWHMMOSA-N
• XLogP: 4.07
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol?

The IUPAC name of (3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol (CID 172677851) is (3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol.

What is the SMILES notation for (3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol?

The canonical SMILES for (3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@H]4CCOC4)ccc3OC)c12.

What is the InChIKey of (3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol?

The InChIKey is IIFCCEWBZBDLAS-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H38N6O3/c1-3-6-21(11-13-36)32-28-27-26(33-29(30)34-28)23-7-4-5-8-24(23)35(27)17-20-15-19(9-10-25(20)37-2)16-31-22-12-14-38-18-22/h4-5,7-10,15,21-22,31,36H,3,6,11-14,16-18H2,1-2H3,(H3,30,32,33,34)/t21-,22-/m0/s1.

What are the key properties of (3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol?

(3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol has a molecular weight of 518.66 g/mol, XLogP of 4.07, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[2-amino-5-[[2-methoxy-5-[[[(3S)-oxolan-3-yl]amino]methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol is sourced from PubChem (CID 172677851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).