2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-3-ium-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate

C94H121BrF6N28O10P+3 — CID 162152387

About 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-3-ium-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate

2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-3-ium-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate (PubChem CID 162152387) has the molecular formula C94H121BrF6N28O10P+3 and a molecular weight of 2028.05 g/mol. Its IUPAC name is 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-3-ium-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate.

Molecular Properties

• Compound Name: 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-3-ium-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate
• PubChem CID: 162152387
• Molecular Formula: C94H121BrF6N28O10P+3
• Molecular Weight: 2028.05 g/mol
• Exact Mass: 2025.86
• IUPAC Name: 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-3-ium-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate
• SMILES: CCN(C(C)C)C(C)C.CCOC(=O)CBr.CCOC(=O)Cn1cc(-c2n[n+]([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)co2)cn1.CN(C)C(n1nnc2cccnc21)=[N+](C)C.COC1CCCC1.C[C@](c1ccc(-c2cnc(N)nc2)cc1)(C1CC1)[n+]1coc(-c2cn[nH]c2)n1.C[C@](c1ccc(-c2cnc(N)nc2)cc1)(C1CC1)[n+]1coc(-c2cnn(CC(=O)O)c2)n1.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C24H26N7O3.C22H21N7O3.C20H20N7O.C10H15N6.C8H19N.C6H12O.C4H7BrO2.F6P/c1-3-33-21(32)14-30-13-18(12-28-30)22-29-31(15-34-22)24(2,20-8-9-20)19-6-4-16(5-7-19)17-10-26-23(25)27-11-17;1-22(18-6-7-18,17-4-2-14(3-5-17)15-8-24-21(23)25-9-15)29-13-32-20(27-29)16-10-26-28(11-16)12-19(30)31;1-20(17-6-7-17,27-12-28-18(26-27)15-10-24-25-11-15)16-4-2-13(3-5-16)14-8-22-19(21)23-9-14;1-14(2)10(15(3)4)16-9-8(12-13-16)6-5-7-11-9;1-6-9(7(2)3)8(4)5;1-7-6-4-2-3-5-6;1-2-7-4(6)3-5;1-7(2,3,4,5)6/h4-7,10-13,15,20H,3,8-9,14H2,1-2H3,(H2,25,26,27);2-5,8-11,13,18H,6-7,12H2,1H3,(H2-,23,24,25,30,31);2-5,8-12,17H,6-7H2,1H3,(H,24,25)(H2,21,22,23);5-7H,1-4H3;7-8H,6H2,1-5H3;6H,2-5H2,1H3;2-3H2,1H3;/q+1;;2*+1;;;;-1/p+1/t24-;22-;20-;;;;;/m000...../s1
• InChIKey: SORCXNDVDBAUIP-XSCBRNBLSA-O
• XLogP: 15.18
• TPSA: 461.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2028.05
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-3-ium-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate?

The IUPAC name of 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-3-ium-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate (CID 162152387) is 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-3-ium-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate.

What is the SMILES notation for 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-3-ium-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate?

The canonical SMILES for 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-3-ium-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate is CCN(C(C)C)C(C)C.CCOC(=O)CBr.CCOC(=O)Cn1cc(-c2n[n+]([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)co2)cn1.CN(C)C(n1nnc2cccnc21)=[N+](C)C.COC1CCCC1.C[C@](c1ccc(-c2cnc(N)nc2)cc1)(C1CC1)[n+]1coc(-c2cn[nH]c2)n1.C[C@](c1ccc(-c2cnc(N)nc2)cc1)(C1CC1)[n+]1coc(-c2cnn(CC(=O)O)c2)n1.F[P-](F)(F)(F)(F)F.

What is the InChIKey of 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-3-ium-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate?

The InChIKey is SORCXNDVDBAUIP-XSCBRNBLSA-O. The full InChI is InChI=1S/C24H26N7O3.C22H21N7O3.C20H20N7O.C10H15N6.C8H19N.C6H12O.C4H7BrO2.F6P/c1-3-33-21(32)14-30-13-18(12-28-30)22-29-31(15-34-22)24(2,20-8-9-20)19-6-4-16(5-7-19)17-10-26-23(25)27-11-17;1-22(18-6-7-18,17-4-2-14(3-5-17)15-8-24-21(23)25-9-15)29-13-32-20(27-29)16-10-26-28(11-16)12-19(30)31;1-20(17-6-7-17,27-12-28-18(26-27)15-10-24-25-11-15)16-4-2-13(3-5-16)14-8-22-19(21)23-9-14;1-14(2)10(15(3)4)16-9-8(12-13-16)6-5-7-11-9;1-6-9(7(2)3)8(4)5;1-7-6-4-2-3-5-6;1-2-7-4(6)3-5;1-7(2,3,4,5)6/h4-7,10-13,15,20H,3,8-9,14H2,1-2H3,(H2,25,26,27);2-5,8-11,13,18H,6-7,12H2,1H3,(H2-,23,24,25,30,31);2-5,8-12,17H,6-7H2,1H3,(H,24,25)(H2,21,22,23);5-7H,1-4H3;7-8H,6H2,1-5H3;6H,2-5H2,1H3;2-3H2,1H3;/q+1;;2*+1;;;;-1/p+1/t24-;22-;20-;;;;;/m000...../s1.

What are the key properties of 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-3-ium-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate?

2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-3-ium-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate has a molecular weight of 2028.05 g/mol, XLogP of 15.18, 26 rotatable bonds, 5 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,3,4-oxadiazol-3-ium-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[4-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,3,4-oxadiazol-4-ium-2-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate is sourced from PubChem (CID 162152387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).