2-N-[3-[[2-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]-(5,6-difluoro-3-pyridinyl)amino]cyclopropyl]methylsulfonyl]phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

C33H23F8N13O2S — CID 144774154

About 2-N-[3-[[2-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]-(5,6-difluoro-3-pyridinyl)amino]cyclopropyl]methylsulfonyl]phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

2-N-[3-[[2-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]-(5,6-difluoro-3-pyridinyl)amino]cyclopropyl]methylsulfonyl]phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 144774154) has the molecular formula C33H23F8N13O2S and a molecular weight of 817.69 g/mol. Its IUPAC name is 2-N-[3-[[2-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]-(5,6-difluoro-3-pyridinyl)amino]cyclopropyl]methylsulfonyl]phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[3-[[2-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]-(5,6-difluoro-3-pyridinyl)amino]cyclopropyl]methylsulfonyl]phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 144774154
• Molecular Formula: C33H23F8N13O2S
• Molecular Weight: 817.69 g/mol
• Exact Mass: 817.17
• IUPAC Name: 2-N-[3-[[2-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]-(5,6-difluoro-3-pyridinyl)amino]cyclopropyl]methylsulfonyl]phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
• SMILES: Nc1nc(Nc2cccc(S(=O)(=O)CC3CC3N(c3cnc(F)c(F)c3)c3nc(N)nc(-c4cccc(C(F)(F)F)n4)n3)c2)nc(-c2cccc(C(F)(F)F)n2)n1
• InChI: InChI=1S/C33H23F8N13O2S/c34-19-12-17(13-44-25(19)35)54(31-51-27(49-29(43)53-31)21-7-3-9-24(47-21)33(39,40)41)22-10-15(22)14-57(55,56)18-5-1-4-16(11-18)45-30-50-26(48-28(42)52-30)20-6-2-8-23(46-20)32(36,37)38/h1-9,11-13,15,22H,10,14H2,(H2,43,49,51,53)(H3,42,45,48,50,52)
• InChIKey: OCWJEEFJJZVORP-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 217.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.69
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-[[2-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]-(5,6-difluoro-3-pyridinyl)amino]cyclopropyl]methylsulfonyl]phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[3-[[2-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]-(5,6-difluoro-3-pyridinyl)amino]cyclopropyl]methylsulfonyl]phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 144774154) is 2-N-[3-[[2-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]-(5,6-difluoro-3-pyridinyl)amino]cyclopropyl]methylsulfonyl]phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[3-[[2-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]-(5,6-difluoro-3-pyridinyl)amino]cyclopropyl]methylsulfonyl]phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[3-[[2-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]-(5,6-difluoro-3-pyridinyl)amino]cyclopropyl]methylsulfonyl]phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is Nc1nc(Nc2cccc(S(=O)(=O)CC3CC3N(c3cnc(F)c(F)c3)c3nc(N)nc(-c4cccc(C(F)(F)F)n4)n3)c2)nc(-c2cccc(C(F)(F)F)n2)n1.

What is the InChIKey of 2-N-[3-[[2-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]-(5,6-difluoro-3-pyridinyl)amino]cyclopropyl]methylsulfonyl]phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is OCWJEEFJJZVORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F8N13O2S/c34-19-12-17(13-44-25(19)35)54(31-51-27(49-29(43)53-31)21-7-3-9-24(47-21)33(39,40)41)22-10-15(22)14-57(55,56)18-5-1-4-16(11-18)45-30-50-26(48-28(42)52-30)20-6-2-8-23(46-20)32(36,37)38/h1-9,11-13,15,22H,10,14H2,(H2,43,49,51,53)(H3,42,45,48,50,52).

What are the key properties of 2-N-[3-[[2-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]-(5,6-difluoro-3-pyridinyl)amino]cyclopropyl]methylsulfonyl]phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

2-N-[3-[[2-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]-(5,6-difluoro-3-pyridinyl)amino]cyclopropyl]methylsulfonyl]phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 817.69 g/mol, XLogP of 5.80, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[3-[[2-[[4-amino-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazin-2-yl]-(5,6-difluoro-3-pyridinyl)amino]cyclopropyl]methylsulfonyl]phenyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 144774154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).