[1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate

C24H26N6O3 — CID 67083555

About [1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate

[1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate (PubChem CID 67083555) has the molecular formula C24H26N6O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is [1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate.

Molecular Properties

• Compound Name: [1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate
• PubChem CID: 67083555
• Molecular Formula: C24H26N6O3
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.21
• IUPAC Name: [1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate
• SMILES: CC(C)(C)C(Cc1cccc(Nc2ncnc(-c3ccnc(C#CCO)c3)n2)c1)OC(N)=O
• InChI: InChI=1S/C24H26N6O3/c1-24(2,3)20(33-22(25)32)13-16-6-4-7-19(12-16)29-23-28-15-27-21(30-23)17-9-10-26-18(14-17)8-5-11-31/h4,6-7,9-10,12,14-15,20,31H,11,13H2,1-3H3,(H2,25,32)(H,27,28,29,30)
• InChIKey: NKTFMLJHZBHHAZ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 136.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate?

The IUPAC name of [1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate (CID 67083555) is [1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate.

What is the SMILES notation for [1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate?

The canonical SMILES for [1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate is CC(C)(C)C(Cc1cccc(Nc2ncnc(-c3ccnc(C#CCO)c3)n2)c1)OC(N)=O.

What is the InChIKey of [1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate?

The InChIKey is NKTFMLJHZBHHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O3/c1-24(2,3)20(33-22(25)32)13-16-6-4-7-19(12-16)29-23-28-15-27-21(30-23)17-9-10-26-18(14-17)8-5-11-31/h4,6-7,9-10,12,14-15,20,31H,11,13H2,1-3H3,(H2,25,32)(H,27,28,29,30).

What are the key properties of [1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate?

[1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate has a molecular weight of 446.51 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[4-[2-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-1,3,5-triazin-2-yl]amino]phenyl]-3,3-dimethylbutan-2-yl] carbamate is sourced from PubChem (CID 67083555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).