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

C94H118BrF6N28O10P — CID 157454000

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

2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate (PubChem CID 157454000) has the molecular formula C94H118BrF6N28O10P and a molecular weight of 2025.03 g/mol. Its IUPAC name is 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate.

Molecular Properties

• Compound Name: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate
• PubChem CID: 157454000
• Molecular Formula: C94H118BrF6N28O10P
• Molecular Weight: 2025.03 g/mol
• Exact Mass: 2022.84
• IUPAC Name: 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-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(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1.CN(C)C(n1nnc2cccnc21)=[N+](C)C.COC1CCCC1.C[C@@](c1ccc(-c2cnc(N)nc2)cc1)(c1noc(-c2cn[nH]c2)n1)C1CC1.C[C@@](c1ccc(-c2cnc(N)nc2)cc1)(c1noc(-c2cnn(CC(=O)O)c2)n1)C1CC1.F[P-](F)(F)(F)(F)F
• InChI: InChI=1S/C24H25N7O3.C22H21N7O3.C20H19N7O.C10H15N6.C8H19N.C6H12O.C4H7BrO2.F6P/c1-3-33-20(32)14-31-13-17(12-28-31)21-29-22(30-34-21)24(2,19-8-9-19)18-6-4-15(5-7-18)16-10-26-23(25)27-11-16;1-22(17-6-7-17,16-4-2-13(3-5-16)14-8-24-21(23)25-9-14)20-27-19(32-28-20)15-10-26-29(11-15)12-18(30)31;1-20(16-6-7-16,18-26-17(28-27-18)14-10-24-25-11-14)15-4-2-12(3-5-15)13-8-22-19(21)23-9-13;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/h4-7,10-13,19H,3,8-9,14H2,1-2H3,(H2,25,26,27);2-5,8-11,17H,6-7,12H2,1H3,(H,30,31)(H2,23,24,25);2-5,8-11,16H,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;;;;-1/t24-;22-;20-;;;;;/m000...../s1
• InChIKey: OJDYBIDFLMKYLK-XSCBRNBLSA-N
• XLogP: 17.13
• TPSA: 488.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2025.03
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

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

The IUPAC name of 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate (CID 157454000) is 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-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-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate?

The canonical SMILES for 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-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(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)cc3)C3CC3)no2)cn1.CN(C)C(n1nnc2cccnc21)=[N+](C)C.COC1CCCC1.C[C@@](c1ccc(-c2cnc(N)nc2)cc1)(c1noc(-c2cn[nH]c2)n1)C1CC1.C[C@@](c1ccc(-c2cnc(N)nc2)cc1)(c1noc(-c2cnn(CC(=O)O)c2)n1)C1CC1.F[P-](F)(F)(F)(F)F.

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

The InChIKey is OJDYBIDFLMKYLK-XSCBRNBLSA-N. The full InChI is InChI=1S/C24H25N7O3.C22H21N7O3.C20H19N7O.C10H15N6.C8H19N.C6H12O.C4H7BrO2.F6P/c1-3-33-20(32)14-31-13-17(12-28-31)21-29-22(30-34-21)24(2,19-8-9-19)18-6-4-15(5-7-18)16-10-26-23(25)27-11-16;1-22(17-6-7-17,16-4-2-13(3-5-16)14-8-24-21(23)25-9-14)20-27-19(32-28-20)15-10-26-29(11-15)12-18(30)31;1-20(16-6-7-16,18-26-17(28-27-18)14-10-24-25-11-14)15-4-2-12(3-5-15)13-8-22-19(21)23-9-13;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/h4-7,10-13,19H,3,8-9,14H2,1-2H3,(H2,25,26,27);2-5,8-11,17H,6-7,12H2,1H3,(H,30,31)(H2,23,24,25);2-5,8-11,16H,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;;;;-1/t24-;22-;20-;;;;;/m000...../s1.

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

2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate has a molecular weight of 2025.03 g/mol, XLogP of 17.13, 26 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetic acid;5-[4-[(1R)-1-cyclopropyl-1-[5-(1H-pyrazol-4-yl)-1,2,4-oxadiazol-3-yl]ethyl]phenyl]pyrimidin-2-amine;[dimethylamino(triazolo[4,5-b]pyridin-3-yl)methylidene]-dimethylazanium;ethyl 2-[4-[3-[(1R)-1-[4-(2-aminopyrimidin-5-yl)phenyl]-1-cyclopropylethyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;N-ethyl-N-propan-2-ylpropan-2-amine;methoxycyclopentane;hexafluorophosphate is sourced from PubChem (CID 157454000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).