7-[4-[[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy]-2-methoxyphenyl]-2-[3-[2-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenoxy]propyl]-8-(3H-benzotriazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

C59H43F9N20O3 — CID 162609663

About 7-[4-[[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy]-2-methoxyphenyl]-2-[3-[2-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenoxy]propyl]-8-(3H-benzotriazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine

7-[4-[[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy]-2-methoxyphenyl]-2-[3-[2-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenoxy]propyl]-8-(3H-benzotriazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (PubChem CID 162609663) has the molecular formula C59H43F9N20O3 and a molecular weight of 1251.11 g/mol. Its IUPAC name is 7-[4-[[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy]-2-methoxyphenyl]-2-[3-[2-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenoxy]propyl]-8-(3H-benzotriazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

Molecular Properties

• Compound Name: 7-[4-[[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy]-2-methoxyphenyl]-2-[3-[2-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenoxy]propyl]-8-(3H-benzotriazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• PubChem CID: 162609663
• Molecular Formula: C59H43F9N20O3
• Molecular Weight: 1251.11 g/mol
• Exact Mass: 1250.37
• IUPAC Name: 7-[4-[[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy]-2-methoxyphenyl]-2-[3-[2-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenoxy]propyl]-8-(3H-benzotriazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
• SMILES: COc1cc(OCc2nc3c(-c4cc(C)nc(C(F)(F)F)c4)c(-c4ccccc4)nc(N)n3n2)ccc1-c1nc(N)n2nc(CCCOc3ccccc3-c3nc(N)n4nc(C(F)(F)F)nc4c3-c3cc(C)nc(C(F)(F)F)c3)nc2c1-c1ccc2nn[nH]c2c1
• InChI: InChI=1S/C59H43F9N20O3/c1-27-20-31(23-40(72-27)57(60,61)62)45-47(29-10-5-4-6-11-29)76-54(69)87-51(45)75-43(83-87)26-91-33-16-17-35(39(25-33)89-3)49-44(30-15-18-36-37(22-30)81-85-80-36)50-74-42(82-86(50)55(70)78-49)14-9-19-90-38-13-8-7-12-34(38)48-46(32-21-28(2)73-41(24-32)58(63,64)65)52-79-53(59(66,67)68)84-88(52)56(71)77-48/h4-8,10-13,15-18,20-25H,9,14,19,26H2,1-3H3,(H2,69,76)(H2,70,78)(H2,71,77)(H,80,81,85)
• InChIKey: PBRAGVUHZZSGNW-UHFFFAOYSA-N
• XLogP: 11.08
• TPSA: 302.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1251.11
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy]-2-methoxyphenyl]-2-[3-[2-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenoxy]propyl]-8-(3H-benzotriazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The IUPAC name of 7-[4-[[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy]-2-methoxyphenyl]-2-[3-[2-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenoxy]propyl]-8-(3H-benzotriazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine (CID 162609663) is 7-[4-[[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy]-2-methoxyphenyl]-2-[3-[2-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenoxy]propyl]-8-(3H-benzotriazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine.

What is the SMILES notation for 7-[4-[[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy]-2-methoxyphenyl]-2-[3-[2-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenoxy]propyl]-8-(3H-benzotriazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The canonical SMILES for 7-[4-[[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy]-2-methoxyphenyl]-2-[3-[2-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenoxy]propyl]-8-(3H-benzotriazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is COc1cc(OCc2nc3c(-c4cc(C)nc(C(F)(F)F)c4)c(-c4ccccc4)nc(N)n3n2)ccc1-c1nc(N)n2nc(CCCOc3ccccc3-c3nc(N)n4nc(C(F)(F)F)nc4c3-c3cc(C)nc(C(F)(F)F)c3)nc2c1-c1ccc2nn[nH]c2c1.

What is the InChIKey of 7-[4-[[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy]-2-methoxyphenyl]-2-[3-[2-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenoxy]propyl]-8-(3H-benzotriazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

The InChIKey is PBRAGVUHZZSGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H43F9N20O3/c1-27-20-31(23-40(72-27)57(60,61)62)45-47(29-10-5-4-6-11-29)76-54(69)87-51(45)75-43(83-87)26-91-33-16-17-35(39(25-33)89-3)49-44(30-15-18-36-37(22-30)81-85-80-36)50-74-42(82-86(50)55(70)78-49)14-9-19-90-38-13-8-7-12-34(38)48-46(32-21-28(2)73-41(24-32)58(63,64)65)52-79-53(59(66,67)68)84-88(52)56(71)77-48/h4-8,10-13,15-18,20-25H,9,14,19,26H2,1-3H3,(H2,69,76)(H2,70,78)(H2,71,77)(H,80,81,85).

What are the key properties of 7-[4-[[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy]-2-methoxyphenyl]-2-[3-[2-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenoxy]propyl]-8-(3H-benzotriazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine?

7-[4-[[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy]-2-methoxyphenyl]-2-[3-[2-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenoxy]propyl]-8-(3H-benzotriazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine has a molecular weight of 1251.11 g/mol, XLogP of 11.08, 15 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methoxy]-2-methoxyphenyl]-2-[3-[2-[5-amino-8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]pyrimidin-7-yl]phenoxy]propyl]-8-(3H-benzotriazol-5-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine is sourced from PubChem (CID 162609663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).