5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide

C48H42F2N14O — CID 146387217

About 5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide

5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide (PubChem CID 146387217) has the molecular formula C48H42F2N14O and a molecular weight of 868.96 g/mol. Its IUPAC name is 5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide
• PubChem CID: 146387217
• Molecular Formula: C48H42F2N14O
• Molecular Weight: 868.96 g/mol
• Exact Mass: 868.36
• IUPAC Name: 5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide
• SMILES: Cc1cc(-c2c(-c3ccccc3)nc(N)n3nc(CNC4CC4c4cccc(-c5nc(N)n6nc(C(=O)NCc7ccc(F)cc7F)nc6c5-c5cc(C)nc(C)c5)c4)nc23)cc(C)n1
• InChI: InChI=1S/C48H42F2N14O/c1-24-15-32(16-25(2)55-24)39-41(28-9-6-5-7-10-28)58-47(51)63-44(39)57-38(61-63)23-53-37-21-35(37)29-11-8-12-30(19-29)42-40(33-17-26(3)56-27(4)18-33)45-60-43(62-64(45)48(52)59-42)46(65)54-22-31-13-14-34(49)20-36(31)50/h5-20,35,37,53H,21-23H2,1-4H3,(H2,51,58)(H2,52,59)(H,54,65)
• InChIKey: LQBDGIWCOWFHQF-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 205.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.96
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide?

The IUPAC name of 5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide (CID 146387217) is 5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide.

What is the SMILES notation for 5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide?

The canonical SMILES for 5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide is Cc1cc(-c2c(-c3ccccc3)nc(N)n3nc(CNC4CC4c4cccc(-c5nc(N)n6nc(C(=O)NCc7ccc(F)cc7F)nc6c5-c5cc(C)nc(C)c5)c4)nc23)cc(C)n1.

What is the InChIKey of 5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide?

The InChIKey is LQBDGIWCOWFHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42F2N14O/c1-24-15-32(16-25(2)55-24)39-41(28-9-6-5-7-10-28)58-47(51)63-44(39)57-38(61-63)23-53-37-21-35(37)29-11-8-12-30(19-29)42-40(33-17-26(3)56-27(4)18-33)45-60-43(62-64(45)48(52)59-42)46(65)54-22-31-13-14-34(49)20-36(31)50/h5-20,35,37,53H,21-23H2,1-4H3,(H2,51,58)(H2,52,59)(H,54,65).

What are the key properties of 5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide?

5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide has a molecular weight of 868.96 g/mol, XLogP of 7.27, 11 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-7-[3-[2-[[5-amino-8-(2,6-dimethyl-4-pyridinyl)-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]cyclopropyl]phenyl]-N-[(2,4-difluorophenyl)methyl]-8-(2,6-dimethyl-4-pyridinyl)-[1,2,4]triazolo[1,5-c]pyrimidine-2-carboxamide is sourced from PubChem (CID 146387217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).