2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine

C36H56N10O4S2 — CID 10010336

About 2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine

2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine (PubChem CID 10010336) has the molecular formula C36H56N10O4S2 and a molecular weight of 757.04 g/mol. Its IUPAC name is 2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine
• PubChem CID: 10010336
• Molecular Formula: C36H56N10O4S2
• Molecular Weight: 757.04 g/mol
• Exact Mass: 756.39
• IUPAC Name: 2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine
• SMILES: COc1cc2nc(NCCCCCCNCCSSCCNCCCCCCNc3nc(N)c4cc(OC)c(OC)cc4n3)nc(N)c2cc1OC
• InChI: InChI=1S/C36H56N10O4S2/c1-47-29-21-25-27(23-31(29)49-3)43-35(45-33(25)37)41-15-11-7-5-9-13-39-17-19-51-52-20-18-40-14-10-6-8-12-16-42-36-44-28-24-32(50-4)30(48-2)22-26(28)34(38)46-36/h21-24,39-40H,5-20H2,1-4H3,(H3,37,41,43,45)(H3,38,42,44,46)
• InChIKey: XRXVKWBAKQKBME-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 188.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	757.04
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine?

The IUPAC name of 2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine (CID 10010336) is 2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine.

What is the SMILES notation for 2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine?

The canonical SMILES for 2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine is COc1cc2nc(NCCCCCCNCCSSCCNCCCCCCNc3nc(N)c4cc(OC)c(OC)cc4n3)nc(N)c2cc1OC.

What is the InChIKey of 2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine?

The InChIKey is XRXVKWBAKQKBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N10O4S2/c1-47-29-21-25-27(23-31(29)49-3)43-35(45-33(25)37)41-15-11-7-5-9-13-39-17-19-51-52-20-18-40-14-10-6-8-12-16-42-36-44-28-24-32(50-4)30(48-2)22-26(28)34(38)46-36/h21-24,39-40H,5-20H2,1-4H3,(H3,37,41,43,45)(H3,38,42,44,46).

What are the key properties of 2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine?

2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine has a molecular weight of 757.04 g/mol, XLogP of 5.98, 27 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine is sourced from PubChem (CID 10010336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).