lithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride

C158H162BCl3F10LiN41O19 — CID 163416088

IUPAClithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride
SMILESC.C.COC(=O)c1ccc(-c2ccc(N)nc2)nc1.COC(=O)c1ccc(-c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)nc1.COC(=O)c1ccc(Cl)nc1.Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(-c5ccc(C(=O)NO)cn5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(-c5ccc(C(=O)NOC6CCCCO6)cn5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(-c5ccc(C(=O)O)cn5)cn4)ncc3F)cc2n1C(C)C.Cl.NOC1CCCCO1.Nc1ccc(B(O)O)cn1.O.[2H]CC.[Li+].[OH-]
InChIInChI=1S/C31H30F2N8O3.C27H23F2N7O2.C26H22F2N8O2.C26H21F2N7O2.C15H13ClF2N4.C12H11N3O2.C7H6ClNO2.C5H7BN2O2.C5H11NO2.C2H6.2CH4.ClH.Li.2H2O/c1-17(2)41-18(3)37-29-22(32)12-21(13-25(29)41)28-23(33)16-36-31(39-28)38-26-10-8-19(14-35-26)24-9-7-20(15-34-24)30(42)40-44-27-6-4-5-11-43-27;1-14(2)36-15(3)33-25-19(28)9-18(10-22(25)36)24-20(29)13-32-27(35-24)34-23-8-6-16(11-31-23)21-7-5-17(12-30-21)26(37)38-4;1-13(2)36-14(3)32-24-18(27)8-17(9-21(24)36)23-19(28)12-31-26(34-23)33-22-7-5-15(10-30-22)20-6-4-16(11-29-20)25(37)35-38;1-13(2)35-14(3)32-24-18(27)8-17(9-21(24)35)23-19(28)12-31-26(34-23)33-22-7-5-15(10-30-22)20-6-4-16(11-29-20)25(36)37;1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13;1-17-12(16)9-2-4-10(14-7-9)8-3-5-11(13)15-6-8;1-11-7(10)5-2-3-6(8)9-4-5;7-5-2-1-4(3-8-5)6(9)10;6-8-5-3-1-2-4-7-5;1-2;;;;;;/h7-10,12-17,27H,4-6,11H2,1-3H3,(H,40,42)(H,35,36,38,39);5-14H,1-4H3,(H,31,32,34,35);4-13,38H,1-3H3,(H,35,37)(H,30,31,33,34);4-13H,1-3H3,(H,36,37)(H,30,31,33,34);4-7H,1-3H3;2-7H,1H3,(H2,13,15);2-4H,1H3;1-3,9-10H,(H2,7,8);5H,1-4,6H2;1-2H3;2*1H4;1H;;2*1H2/q;;;;;;;;;;;;;+1;;/p-1/i;;;;;;;;;1D;;;;;;
InChIKeyQTQXKFPYSGSFSE-OWPGZQOVSA-M
MW3254.40 g/mol
LogP27.06
Rot. Bonds33

About lithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride

lithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride (PubChem CID 163416088) has the molecular formula C158H162BCl3F10LiN41O19 and a molecular weight of 3254.40 g/mol. Its IUPAC name is lithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride.

Molecular Properties

Compound Namelithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride
PubChem CID163416088
Molecular FormulaC158H162BCl3F10LiN41O19
Molecular Weight3254.40 g/mol
Exact Mass3251.22
IUPAC Namelithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride
SMILESC.C.COC(=O)c1ccc(-c2ccc(N)nc2)nc1.COC(=O)c1ccc(-c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)nc1.COC(=O)c1ccc(Cl)nc1.Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(-c5ccc(C(=O)NO)cn5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(-c5ccc(C(=O)NOC6CCCCO6)cn5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(-c5ccc(C(=O)O)cn5)cn4)ncc3F)cc2n1C(C)C.Cl.NOC1CCCCO1.Nc1ccc(B(O)O)cn1.O.[2H]CC.[Li+].[OH-]
InChIInChI=1S/C31H30F2N8O3.C27H23F2N7O2.C26H22F2N8O2.C26H21F2N7O2.C15H13ClF2N4.C12H11N3O2.C7H6ClNO2.C5H7BN2O2.C5H11NO2.C2H6.2CH4.ClH.Li.2H2O/c1-17(2)41-18(3)37-29-22(32)12-21(13-25(29)41)28-23(33)16-36-31(39-28)38-26-10-8-19(14-35-26)24-9-7-20(15-34-24)30(42)40-44-27-6-4-5-11-43-27;1-14(2)36-15(3)33-25-19(28)9-18(10-22(25)36)24-20(29)13-32-27(35-24)34-23-8-6-16(11-31-23)21-7-5-17(12-30-21)26(37)38-4;1-13(2)36-14(3)32-24-18(27)8-17(9-21(24)36)23-19(28)12-31-26(34-23)33-22-7-5-15(10-30-22)20-6-4-16(11-29-20)25(37)35-38;1-13(2)35-14(3)32-24-18(27)8-17(9-21(24)35)23-19(28)12-31-26(34-23)33-22-7-5-15(10-30-22)20-6-4-16(11-29-20)25(36)37;1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13;1-17-12(16)9-2-4-10(14-7-9)8-3-5-11(13)15-6-8;1-11-7(10)5-2-3-6(8)9-4-5;7-5-2-1-4(3-8-5)6(9)10;6-8-5-3-1-2-4-7-5;1-2;;;;;;/h7-10,12-17,27H,4-6,11H2,1-3H3,(H,40,42)(H,35,36,38,39);5-14H,1-4H3,(H,31,32,34,35);4-13,38H,1-3H3,(H,35,37)(H,30,31,33,34);4-13H,1-3H3,(H,36,37)(H,30,31,33,34);4-7H,1-3H3;2-7H,1H3,(H2,13,15);2-4H,1H3;1-3,9-10H,(H2,7,8);5H,1-4,6H2;1-2H3;2*1H4;1H;;2*1H2/q;;;;;;;;;;;;;+1;;/p-1/i;;;;;;;;;1D;;;;;;
InChIKeyQTQXKFPYSGSFSE-OWPGZQOVSA-M
XLogP27.06
TPSA832.37 Ų
H-Bond Donors13
H-Bond Acceptors56
Rotatable Bonds33
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003254.40
LogP ≤ 527.06
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride?
The IUPAC name of lithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride (CID 163416088) is lithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride.
What is the SMILES notation for lithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride?
The canonical SMILES for lithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride is C.C.COC(=O)c1ccc(-c2ccc(N)nc2)nc1.COC(=O)c1ccc(-c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)nc1.COC(=O)c1ccc(Cl)nc1.Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(-c5ccc(C(=O)NO)cn5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(-c5ccc(C(=O)NOC6CCCCO6)cn5)cn4)ncc3F)cc2n1C(C)C.Cc1nc2c(F)cc(-c3nc(Nc4ccc(-c5ccc(C(=O)O)cn5)cn4)ncc3F)cc2n1C(C)C.Cl.NOC1CCCCO1.Nc1ccc(B(O)O)cn1.O.[2H]CC.[Li+].[OH-].
What is the InChIKey of lithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride?
The InChIKey is QTQXKFPYSGSFSE-OWPGZQOVSA-M. The full InChI is InChI=1S/C31H30F2N8O3.C27H23F2N7O2.C26H22F2N8O2.C26H21F2N7O2.C15H13ClF2N4.C12H11N3O2.C7H6ClNO2.C5H7BN2O2.C5H11NO2.C2H6.2CH4.ClH.Li.2H2O/c1-17(2)41-18(3)37-29-22(32)12-21(13-25(29)41)28-23(33)16-36-31(39-28)38-26-10-8-19(14-35-26)24-9-7-20(15-34-24)30(42)40-44-27-6-4-5-11-43-27;1-14(2)36-15(3)33-25-19(28)9-18(10-22(25)36)24-20(29)13-32-27(35-24)34-23-8-6-16(11-31-23)21-7-5-17(12-30-21)26(37)38-4;1-13(2)36-14(3)32-24-18(27)8-17(9-21(24)36)23-19(28)12-31-26(34-23)33-22-7-5-15(10-30-22)20-6-4-16(11-29-20)25(37)35-38;1-13(2)35-14(3)32-24-18(27)8-17(9-21(24)35)23-19(28)12-31-26(34-23)33-22-7-5-15(10-30-22)20-6-4-16(11-29-20)25(36)37;1-7(2)22-8(3)20-14-10(17)4-9(5-12(14)22)13-11(18)6-19-15(16)21-13;1-17-12(16)9-2-4-10(14-7-9)8-3-5-11(13)15-6-8;1-11-7(10)5-2-3-6(8)9-4-5;7-5-2-1-4(3-8-5)6(9)10;6-8-5-3-1-2-4-7-5;1-2;;;;;;/h7-10,12-17,27H,4-6,11H2,1-3H3,(H,40,42)(H,35,36,38,39);5-14H,1-4H3,(H,31,32,34,35);4-13,38H,1-3H3,(H,35,37)(H,30,31,33,34);4-13H,1-3H3,(H,36,37)(H,30,31,33,34);4-7H,1-3H3;2-7H,1H3,(H2,13,15);2-4H,1H3;1-3,9-10H,(H2,7,8);5H,1-4,6H2;1-2H3;2*1H4;1H;;2*1H2/q;;;;;;;;;;;;;+1;;/p-1/i;;;;;;;;;1D;;;;;;.
What are the key properties of lithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride?
lithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride has a molecular weight of 3254.40 g/mol, XLogP of 27.06, 33 rotatable bonds, 13 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(6-amino-3-pyridinyl)boronic acid;6-(2-chloro-5-fluoropyrimidin-4-yl)-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole;deuterioethane;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-hydroxypyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)pyridine-3-carboxamide;6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid;methane;methyl 6-(6-amino-3-pyridinyl)pyridine-3-carboxylate;methyl 6-chloropyridine-3-carboxylate;methyl 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylate;O-(oxan-2-yl)hydroxylamine;hydroxide;hydrate;hydrochloride is sourced from PubChem (CID 163416088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).