(3S,4R)-4-[[3-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol

C29H38N6O4 — CID 172677853

About (3S,4R)-4-[[3-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol

(3S,4R)-4-[[3-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol (PubChem CID 172677853) has the molecular formula C29H38N6O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is (3S,4R)-4-[[3-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-4-[[3-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol
• PubChem CID: 172677853
• Molecular Formula: C29H38N6O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.30
• IUPAC Name: (3S,4R)-4-[[3-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol
• SMILES: CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
• InChI: InChI=1S/C29H38N6O4/c1-3-6-20(11-12-36)32-28-27-26(33-29(30)34-28)21-7-4-5-8-23(21)35(27)15-19-13-18(9-10-25(19)38-2)14-31-22-16-39-17-24(22)37/h4-5,7-10,13,20,22,24,31,36-37H,3,6,11-12,14-17H2,1-2H3,(H3,30,32,33,34)/t20-,22+,24+/m0/s1
• InChIKey: GOSKAGBBCZLSSL-BGWNEDDSSA-N
• XLogP: 3.04
• TPSA: 139.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[3-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol?

The IUPAC name of (3S,4R)-4-[[3-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol (CID 172677853) is (3S,4R)-4-[[3-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol.

What is the SMILES notation for (3S,4R)-4-[[3-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol?

The canonical SMILES for (3S,4R)-4-[[3-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol is CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12.

What is the InChIKey of (3S,4R)-4-[[3-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol?

The InChIKey is GOSKAGBBCZLSSL-BGWNEDDSSA-N. The full InChI is InChI=1S/C29H38N6O4/c1-3-6-20(11-12-36)32-28-27-26(33-29(30)34-28)21-7-4-5-8-23(21)35(27)15-19-13-18(9-10-25(19)38-2)14-31-22-16-39-17-24(22)37/h4-5,7-10,13,20,22,24,31,36-37H,3,6,11-12,14-17H2,1-2H3,(H3,30,32,33,34)/t20-,22+,24+/m0/s1.

What are the key properties of (3S,4R)-4-[[3-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol?

(3S,4R)-4-[[3-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol has a molecular weight of 534.66 g/mol, XLogP of 3.04, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-4-[[3-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimido[5,4-b]indol-5-yl]methyl]-4-methoxyphenyl]methylamino]oxolan-3-ol is sourced from PubChem (CID 172677853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).