(2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol

C104H114BrN31O12Si — CID 158294382

About (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol

(2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol (PubChem CID 158294382) has the molecular formula C104H114BrN31O12Si and a molecular weight of 2098.25 g/mol. Its IUPAC name is (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol.

Molecular Properties

• Compound Name: (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol
• PubChem CID: 158294382
• Molecular Formula: C104H114BrN31O12Si
• Molecular Weight: 2098.25 g/mol
• Exact Mass: 2095.82
• IUPAC Name: (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol
• SMILES: C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(C)(C)[Si](C)(C)OCc1cccc(Br)n1.COC(=O)[C@@H]1CCCN1c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.C[C@@H]1CCCN1.C[C@@H]1CCCN1c1cccc(CN=[N+]=[N-])n1.C[C@@H]1CCCN1c1cccc(CO)n1.N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@H]5C(=O)O)n4)nn3)nc(N)n2)c1.O=C=O.O=C=O.O=C=O
• InChI: InChI=1S/C25H23N9O2.C24H21N9O2.C13H8N4.C12H20BrNOSi.C11H15N5.C11H16N2O.C5H11N.3CO2/c1-36-24(35)22-8-4-10-34(22)23-9-3-7-18(28-23)14-33-15-21(31-32-33)20-12-19(29-25(27)30-20)17-6-2-5-16(11-17)13-26;25-12-15-4-1-5-16(10-15)18-11-19(29-24(26)28-18)20-14-32(31-30-20)13-17-6-2-8-22(27-17)33-9-3-7-21(33)23(34)35;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-12(2,3)16(4,5)15-9-10-7-6-8-11(13)14-10;1-9-4-3-7-16(9)11-6-2-5-10(14-11)8-13-15-12;1-9-4-3-7-13(9)11-6-2-5-10(8-14)12-11;1-5-3-2-4-6-5;3*2-1-3/h2-3,5-7,9,11-12,15,22H,4,8,10,14H2,1H3,(H2,27,29,30);1-2,4-6,8,10-11,14,21H,3,7,9,13H2,(H,34,35)(H2,26,28,29);1,3-7H,(H2,15,16,17);6-8H,9H2,1-5H3;2,5-6,9H,3-4,7-8H2,1H3;2,5-6,9,14H,3-4,7-8H2,1H3;5-6H,2-4H2,1H3;;;/t22-;21-;;;2*9-;5-;;;/m00..111.../s1
• InChIKey: GLSOUPARSVXKDS-PORAVFNYSA-N
• XLogP: 14.19
• TPSA: 621.87 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 40
• Rotatable Bonds: 21
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2098.25
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol?

The IUPAC name of (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol (CID 158294382) is (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol.

What is the SMILES notation for (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol?

The canonical SMILES for (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol is C#Cc1cc(-c2cccc(C#N)c2)nc(N)n1.CC(C)(C)[Si](C)(C)OCc1cccc(Br)n1.COC(=O)[C@@H]1CCCN1c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.C[C@@H]1CCCN1.C[C@@H]1CCCN1c1cccc(CN=[N+]=[N-])n1.C[C@@H]1CCCN1c1cccc(CO)n1.N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@H]5C(=O)O)n4)nn3)nc(N)n2)c1.O=C=O.O=C=O.O=C=O.

What is the InChIKey of (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol?

The InChIKey is GLSOUPARSVXKDS-PORAVFNYSA-N. The full InChI is InChI=1S/C25H23N9O2.C24H21N9O2.C13H8N4.C12H20BrNOSi.C11H15N5.C11H16N2O.C5H11N.3CO2/c1-36-24(35)22-8-4-10-34(22)23-9-3-7-18(28-23)14-33-15-21(31-32-33)20-12-19(29-25(27)30-20)17-6-2-5-16(11-17)13-26;25-12-15-4-1-5-16(10-15)18-11-19(29-24(26)28-18)20-14-32(31-30-20)13-17-6-2-8-22(27-17)33-9-3-7-21(33)23(34)35;1-2-11-7-12(17-13(15)16-11)10-5-3-4-9(6-10)8-14;1-12(2,3)16(4,5)15-9-10-7-6-8-11(13)14-10;1-9-4-3-7-16(9)11-6-2-5-10(14-11)8-13-15-12;1-9-4-3-7-13(9)11-6-2-5-10(8-14)12-11;1-5-3-2-4-6-5;3*2-1-3/h2-3,5-7,9,11-12,15,22H,4,8,10,14H2,1H3,(H2,27,29,30);1-2,4-6,8,10-11,14,21H,3,7,9,13H2,(H,34,35)(H2,26,28,29);1,3-7H,(H2,15,16,17);6-8H,9H2,1-5H3;2,5-6,9H,3-4,7-8H2,1H3;2,5-6,9,14H,3-4,7-8H2,1H3;5-6H,2-4H2,1H3;;;/t22-;21-;;;2*9-;5-;;;/m00..111.../s1.

What are the key properties of (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol?

(2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol has a molecular weight of 2098.25 g/mol, XLogP of 14.19, 21 rotatable bonds, 6 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid;3-(2-amino-6-ethynylpyrimidin-4-yl)benzonitrile;2-(azidomethyl)-6-[(2R)-2-methylpyrrolidin-1-yl]pyridine;(6-bromo-2-pyridinyl)methoxy-tert-butyl-dimethylsilane;tris(carbon dioxide);methyl (2S)-1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylate;(2R)-2-methylpyrrolidine;[6-[(2R)-2-methylpyrrolidin-1-yl]-2-pyridinyl]methanol is sourced from PubChem (CID 158294382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).