2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate

C47H56F8N14O7S — CID 163770198

About 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate

2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate (PubChem CID 163770198) has the molecular formula C47H56F8N14O7S and a molecular weight of 1114.11 g/mol. Its IUPAC name is 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate
• PubChem CID: 163770198
• Molecular Formula: C47H56F8N14O7S
• Molecular Weight: 1114.11 g/mol
• Exact Mass: 1113.41
• IUPAC Name: 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate
• SMILES: Cc1c(-c2ncco2)nc(N)n2nc(CN(Cc3ccc(C(C)(C)O)cc3)CC(F)F)nc12.Cc1c(-c2ncco2)nc(N)n2nc(CNCc3ccc(C(C)(C)O)cc3)nc12.O=S(=O)(OCCC(F)F)C(F)(F)F.[2H]CF
• InChI: InChI=1S/C22H25F2N7O2.C20H23N7O2.C4H5F5O3S.CH3F/c1-13-18(20-26-8-9-33-20)28-21(25)31-19(13)27-17(29-31)12-30(11-16(23)24)10-14-4-6-15(7-5-14)22(2,3)32;1-12-16(18-23-8-9-29-18)25-19(21)27-17(12)24-15(26-27)11-22-10-13-4-6-14(7-5-13)20(2,3)28;5-3(6)1-2-12-13(10,11)4(7,8)9;1-2/h4-9,16,32H,10-12H2,1-3H3,(H2,25,28);4-9,22,28H,10-11H2,1-3H3,(H2,21,25);3H,1-2H2;1H3/i;;;1D
• InChIKey: MFTGLLYJYGBVAJ-PBJKEDEQSA-N
• XLogP: 7.45
• TPSA: 289.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1114.11
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate?

The IUPAC name of 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate (CID 163770198) is 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate.

What is the SMILES notation for 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate?

The canonical SMILES for 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate is Cc1c(-c2ncco2)nc(N)n2nc(CN(Cc3ccc(C(C)(C)O)cc3)CC(F)F)nc12.Cc1c(-c2ncco2)nc(N)n2nc(CNCc3ccc(C(C)(C)O)cc3)nc12.O=S(=O)(OCCC(F)F)C(F)(F)F.[2H]CF.

What is the InChIKey of 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate?

The InChIKey is MFTGLLYJYGBVAJ-PBJKEDEQSA-N. The full InChI is InChI=1S/C22H25F2N7O2.C20H23N7O2.C4H5F5O3S.CH3F/c1-13-18(20-26-8-9-33-20)28-21(25)31-19(13)27-17(29-31)12-30(11-16(23)24)10-14-4-6-15(7-5-14)22(2,3)32;1-12-16(18-23-8-9-29-18)25-19(21)27-17(12)24-15(26-27)11-22-10-13-4-6-14(7-5-13)20(2,3)28;5-3(6)1-2-12-13(10,11)4(7,8)9;1-2/h4-9,16,32H,10-12H2,1-3H3,(H2,25,28);4-9,22,28H,10-11H2,1-3H3,(H2,21,25);3H,1-2H2;1H3/i;;;1D.

What are the key properties of 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate?

2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate has a molecular weight of 1114.11 g/mol, XLogP of 7.45, 18 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methylamino]methyl]phenyl]propan-2-ol;2-[4-[[[5-amino-8-methyl-7-(1,3-oxazol-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl-(2,2-difluoroethyl)amino]methyl]phenyl]propan-2-ol;deuterio(fluoro)methane;3,3-difluoropropyl trifluoromethanesulfonate is sourced from PubChem (CID 163770198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).