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

C31H37N7O2 — CID 177265548

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

(3S)-3-[[2-amino-5-[[2-methoxy-5-[(pyridin-3-ylmethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol (PubChem CID 177265548) has the molecular formula C31H37N7O2 and a molecular weight of 539.68 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-[[2-methoxy-5-[(pyridin-3-ylmethylamino)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-[(pyridin-3-ylmethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol
• PubChem CID: 177265548
• Molecular Formula: C31H37N7O2
• Molecular Weight: 539.68 g/mol
• Exact Mass: 539.30
• IUPAC Name: (3S)-3-[[2-amino-5-[[2-methoxy-5-[(pyridin-3-ylmethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol
• SMILES: CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNCc4cccnc4)ccc3OC)c12
• InChI: InChI=1S/C31H37N7O2/c1-3-7-24(13-15-39)35-30-29-28(36-31(32)37-30)25-9-4-5-10-26(25)38(29)20-23-16-21(11-12-27(23)40-2)17-34-19-22-8-6-14-33-18-22/h4-6,8-12,14,16,18,24,34,39H,3,7,13,15,17,19-20H2,1-2H3,(H3,32,35,36,37)/t24-/m0/s1
• InChIKey: JAPURHPQFSPYDV-DEOSSOPVSA-N
• XLogP: 4.87
• TPSA: 123.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.68
LogP ≤ 5	4.87
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-[(pyridin-3-ylmethylamino)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-[(pyridin-3-ylmethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol (CID 177265548) is (3S)-3-[[2-amino-5-[[2-methoxy-5-[(pyridin-3-ylmethylamino)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-[(pyridin-3-ylmethylamino)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-[(pyridin-3-ylmethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol is CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNCc4cccnc4)ccc3OC)c12.

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

The InChIKey is JAPURHPQFSPYDV-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H37N7O2/c1-3-7-24(13-15-39)35-30-29-28(36-31(32)37-30)25-9-4-5-10-26(25)38(29)20-23-16-21(11-12-27(23)40-2)17-34-19-22-8-6-14-33-18-22/h4-6,8-12,14,16,18,24,34,39H,3,7,13,15,17,19-20H2,1-2H3,(H3,32,35,36,37)/t24-/m0/s1.

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

(3S)-3-[[2-amino-5-[[2-methoxy-5-[(pyridin-3-ylmethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol has a molecular weight of 539.68 g/mol, XLogP of 4.87, 13 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-[(pyridin-3-ylmethylamino)methyl]phenyl]methyl]pyrimido[5,4-b]indol-4-yl]amino]hexan-1-ol is sourced from PubChem (CID 177265548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).