4-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol

C35H37N5O — CID 145371696

About 4-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol

4-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol (PubChem CID 145371696) has the molecular formula C35H37N5O and a molecular weight of 543.72 g/mol. Its IUPAC name is 4-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol.

Molecular Properties

• Compound Name: 4-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol
• PubChem CID: 145371696
• Molecular Formula: C35H37N5O
• Molecular Weight: 543.72 g/mol
• Exact Mass: 543.30
• IUPAC Name: 4-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol
• SMILES: CN(N)c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(CCCO)c2ccccc2)c1N
• InChI: InChI=1S/C35H37N5O/c1-40(37)34-33(36)31(30(23-14-24-41)26-15-6-2-7-16-26)25-32(38-34)39-35(27-17-8-3-9-18-27,28-19-10-4-11-20-28)29-21-12-5-13-22-29/h2-13,15-22,25,30,41H,14,23-24,36-37H2,1H3,(H,38,39)
• InChIKey: IMUUKQGRZPIPAF-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 100.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.72
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol?

The IUPAC name of 4-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol (CID 145371696) is 4-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol.

What is the SMILES notation for 4-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol?

The canonical SMILES for 4-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol is CN(N)c1nc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)cc(C(CCCO)c2ccccc2)c1N.

What is the InChIKey of 4-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol?

The InChIKey is IMUUKQGRZPIPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O/c1-40(37)34-33(36)31(30(23-14-24-41)26-15-6-2-7-16-26)25-32(38-34)39-35(27-17-8-3-9-18-27,28-19-10-4-11-20-28)29-21-12-5-13-22-29/h2-13,15-22,25,30,41H,14,23-24,36-37H2,1H3,(H,38,39).

What are the key properties of 4-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol?

4-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol has a molecular weight of 543.72 g/mol, XLogP of 6.28, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-amino-2-[amino(methyl)amino]-6-(tritylamino)-4-pyridinyl]-4-phenylbutan-1-ol is sourced from PubChem (CID 145371696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).