lithium;(3S,4S)-4-amino-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-ol;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-hydroxypiperidin-4-yl]carbamate;hydroxy-[hydroxy(methyl)amino]azanide

C105H129ClLiN31O18S2 — CID 161497986

About lithium;(3S,4S)-4-amino-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-ol;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-hydroxypiperidin-4-yl]carbamate;hydroxy-[hydroxy(methyl)amino]azanide

lithium;(3S,4S)-4-amino-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-ol;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-hydroxypiperidin-4-yl]carbamate;hydroxy-[hydroxy(methyl)amino]azanide (PubChem CID 161497986) has the molecular formula C105H129ClLiN31O18S2 and a molecular weight of 2219.91 g/mol. Its IUPAC name is lithium;(3S,4S)-4-amino-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-ol;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-hydroxypiperidin-4-yl]carbamate;hydroxy-[hydroxy(methyl)amino]azanide.

Molecular Properties

• Compound Name: lithium;(3S,4S)-4-amino-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-ol;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-hydroxypiperidin-4-yl]carbamate;hydroxy-[hydroxy(methyl)amino]azanide
• PubChem CID: 161497986
• Molecular Formula: C105H129ClLiN31O18S2
• Molecular Weight: 2219.91 g/mol
• Exact Mass: 2217.94
• IUPAC Name: lithium;(3S,4S)-4-amino-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-ol;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-hydroxypiperidin-4-yl]carbamate;hydroxy-[hydroxy(methyl)amino]azanide
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@@H]1O.CC(C)(C)OC(=O)N[C@H]1CCN(c2ccnc3c2c(-c2ccnc(N)n2)cn3S(=O)(=O)c2ccccc2)C[C@@H]1O.CC(C)(C)OC(=O)N[C@H]1CCNC[C@@H]1O.CN(O)[N-]O.Nc1nccc(-c2c[nH]c3nccc(N4CC[C@H](N)[C@@H](O)C4)c23)n1.Nc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(Cl)c23)n1.O=C(OCc1ccccc1)N1CC=CCC1.[Li+]
• InChI: InChI=1S/C27H31N7O5S.C21H27N7O3.C17H12ClN5O2S.C16H19N7O.C13H15NO2.C10H20N2O3.CH5N2O2.Li/c1-27(2,3)39-26(36)32-20-11-14-33(16-22(20)35)21-10-13-29-24-23(21)18(19-9-12-30-25(28)31-19)15-34(24)40(37,38)17-7-5-4-6-8-17;1-21(2,3)31-20(30)27-14-6-9-28(11-16(14)29)15-5-8-23-18-17(15)12(10-25-18)13-4-7-24-19(22)26-13;18-13-6-8-20-16-15(13)12(14-7-9-21-17(19)22-14)10-23(16)26(24,25)11-4-2-1-3-5-11;17-10-3-6-23(8-13(10)24)12-2-5-19-15-14(12)9(7-21-15)11-1-4-20-16(18)22-11;15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12;1-10(2,3)15-9(14)12-7-4-5-11-6-8(7)13;1-3(5)2-4;/h4-10,12-13,15,20,22,35H,11,14,16H2,1-3H3,(H,32,36)(H2,28,30,31);4-5,7-8,10,14,16,29H,6,9,11H2,1-3H3,(H,23,25)(H,27,30)(H2,22,24,26);1-10H,(H2,19,21,22);1-2,4-5,7,10,13,24H,3,6,8,17H2,(H,19,21)(H2,18,20,22);1-5,7-8H,6,9-11H2;7-8,11,13H,4-6H2,1-3H3,(H,12,14);4-5H,1H3;/q;;;;;;-1;+1/t20-,22-;14-,16-;;10-,13-;;7-,8-;;/m00.0.0../s1
• InChIKey: WGLSMPBAFYYTQV-BSYOYYDGSA-N
• XLogP: 8.12
• TPSA: 699.50 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 42
• Rotatable Bonds: 17
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2219.91
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(3S,4S)-4-amino-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-ol;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-hydroxypiperidin-4-yl]carbamate;hydroxy-[hydroxy(methyl)amino]azanide?

The IUPAC name of lithium;(3S,4S)-4-amino-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-ol;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-hydroxypiperidin-4-yl]carbamate;hydroxy-[hydroxy(methyl)amino]azanide (CID 161497986) is lithium;(3S,4S)-4-amino-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-ol;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-hydroxypiperidin-4-yl]carbamate;hydroxy-[hydroxy(methyl)amino]azanide.

What is the SMILES notation for lithium;(3S,4S)-4-amino-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-ol;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-hydroxypiperidin-4-yl]carbamate;hydroxy-[hydroxy(methyl)amino]azanide?

The canonical SMILES for lithium;(3S,4S)-4-amino-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-ol;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-hydroxypiperidin-4-yl]carbamate;hydroxy-[hydroxy(methyl)amino]azanide is CC(C)(C)OC(=O)N[C@H]1CCN(c2ccnc3[nH]cc(-c4ccnc(N)n4)c23)C[C@@H]1O.CC(C)(C)OC(=O)N[C@H]1CCN(c2ccnc3c2c(-c2ccnc(N)n2)cn3S(=O)(=O)c2ccccc2)C[C@@H]1O.CC(C)(C)OC(=O)N[C@H]1CCNC[C@@H]1O.CN(O)[N-]O.Nc1nccc(-c2c[nH]c3nccc(N4CC[C@H](N)[C@@H](O)C4)c23)n1.Nc1nccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(Cl)c23)n1.O=C(OCc1ccccc1)N1CC=CCC1.[Li+].

What is the InChIKey of lithium;(3S,4S)-4-amino-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-ol;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-hydroxypiperidin-4-yl]carbamate;hydroxy-[hydroxy(methyl)amino]azanide?

The InChIKey is WGLSMPBAFYYTQV-BSYOYYDGSA-N. The full InChI is InChI=1S/C27H31N7O5S.C21H27N7O3.C17H12ClN5O2S.C16H19N7O.C13H15NO2.C10H20N2O3.CH5N2O2.Li/c1-27(2,3)39-26(36)32-20-11-14-33(16-22(20)35)21-10-13-29-24-23(21)18(19-9-12-30-25(28)31-19)15-34(24)40(37,38)17-7-5-4-6-8-17;1-21(2,3)31-20(30)27-14-6-9-28(11-16(14)29)15-5-8-23-18-17(15)12(10-25-18)13-4-7-24-19(22)26-13;18-13-6-8-20-16-15(13)12(14-7-9-21-17(19)22-14)10-23(16)26(24,25)11-4-2-1-3-5-11;17-10-3-6-23(8-13(10)24)12-2-5-19-15-14(12)9(7-21-15)11-1-4-20-16(18)22-11;15-13(14-9-5-2-6-10-14)16-11-12-7-3-1-4-8-12;1-10(2,3)15-9(14)12-7-4-5-11-6-8(7)13;1-3(5)2-4;/h4-10,12-13,15,20,22,35H,11,14,16H2,1-3H3,(H,32,36)(H2,28,30,31);4-5,7-8,10,14,16,29H,6,9,11H2,1-3H3,(H,23,25)(H,27,30)(H2,22,24,26);1-10H,(H2,19,21,22);1-2,4-5,7,10,13,24H,3,6,8,17H2,(H,19,21)(H2,18,20,22);1-5,7-8H,6,9-11H2;7-8,11,13H,4-6H2,1-3H3,(H,12,14);4-5H,1H3;/q;;;;;;-1;+1/t20-,22-;14-,16-;;10-,13-;;7-,8-;;/m00.0.0../s1.

What are the key properties of lithium;(3S,4S)-4-amino-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-ol;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-hydroxypiperidin-4-yl]carbamate;hydroxy-[hydroxy(methyl)amino]azanide?

lithium;(3S,4S)-4-amino-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-ol;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-hydroxypiperidin-4-yl]carbamate;hydroxy-[hydroxy(methyl)amino]azanide has a molecular weight of 2219.91 g/mol, XLogP of 8.12, 17 rotatable bonds, 17 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(3S,4S)-4-amino-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperidin-3-ol;4-[1-(benzenesulfonyl)-4-chloropyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine;benzyl 3,6-dihydro-2H-pyridine-1-carboxylate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1-(benzenesulfonyl)pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-1-[3-(2-aminopyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-3-hydroxypiperidin-4-yl]carbamate;tert-butyl N-[(3S,4S)-3-hydroxypiperidin-4-yl]carbamate;hydroxy-[hydroxy(methyl)amino]azanide is sourced from PubChem (CID 161497986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).