lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide

C101H113Cl4LiN30O13 — CID 158828237

About lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide

lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide (PubChem CID 158828237) has the molecular formula C101H113Cl4LiN30O13 and a molecular weight of 2103.96 g/mol. Its IUPAC name is lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide.

Molecular Properties

• Compound Name: lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide
• PubChem CID: 158828237
• Molecular Formula: C101H113Cl4LiN30O13
• Molecular Weight: 2103.96 g/mol
• Exact Mass: 2100.80
• IUPAC Name: lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide
• SMILES: C.CC(=O)C#N.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1cccc2c1ccn2C.Cn1ccc2c(N)cccc21.Cn1ccc2c(Nc3nc(Cl)ncc3C(=O)O)cccc21.Cn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)cccc21.Cn1ccc2c(Nc3nc(On4nnc5ccccc54)ncc3C(N)=O)cccc21.[Li+].[OH-]
• InChI: InChI=1S/C20H16N8O2.C20H25N7O.C16H15ClN4O2.C14H11ClN4O2.C11H22N2O2.C9H10N2.C7H6Cl2N2O2.C3H3NO.CH4.Li.H2O/c1-27-10-9-12-14(6-4-8-16(12)27)23-19-13(18(21)29)11-22-20(24-19)30-28-17-7-3-2-5-15(17)25-26-28;1-27-10-9-12-15(7-4-8-17(12)27)24-19-13(18(22)28)11-23-20(26-19)25-16-6-3-2-5-14(16)21;1-3-23-15(22)11-9-18-16(17)20-14(11)19-12-5-4-6-13-10(12)7-8-21(13)2;1-19-6-5-8-10(3-2-4-11(8)19)17-12-9(13(20)21)7-16-14(15)18-12;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-11-6-5-7-8(10)3-2-4-9(7)11;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-3(5)2-4;;;/h2-11H,1H3,(H2,21,29)(H,22,23,24);4,7-11,14,16H,2-3,5-6,21H2,1H3,(H2,22,28)(H2,23,24,25,26);4-9H,3H2,1-2H3,(H,18,19,20);2-7H,1H3,(H,20,21)(H,16,17,18);8-9H,4-7,12H2,1-3H3,(H,13,14);2-6H,10H2,1H3;3H,2H2,1H3;1H3;1H4;;1H2/q;;;;;;;;;+1;/p-1/t;14-,16+;;;8-,9+;;;;;;/m.0..1....../s1
• InChIKey: IWSHJOWTAWZRND-XEYPSHFPSA-M
• XLogP: 14.56
• TPSA: 616.97 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 20
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2103.96
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide?

The IUPAC name of lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide (CID 158828237) is lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide.

What is the SMILES notation for lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide?

The canonical SMILES for lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide is C.CC(=O)C#N.CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1N.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1cccc2c1ccn2C.Cn1ccc2c(N)cccc21.Cn1ccc2c(Nc3nc(Cl)ncc3C(=O)O)cccc21.Cn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)cccc21.Cn1ccc2c(Nc3nc(On4nnc5ccccc54)ncc3C(N)=O)cccc21.[Li+].[OH-].

What is the InChIKey of lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide?

The InChIKey is IWSHJOWTAWZRND-XEYPSHFPSA-M. The full InChI is InChI=1S/C20H16N8O2.C20H25N7O.C16H15ClN4O2.C14H11ClN4O2.C11H22N2O2.C9H10N2.C7H6Cl2N2O2.C3H3NO.CH4.Li.H2O/c1-27-10-9-12-14(6-4-8-16(12)27)23-19-13(18(21)29)11-22-20(24-19)30-28-17-7-3-2-5-15(17)25-26-28;1-27-10-9-12-15(7-4-8-17(12)27)24-19-13(18(22)28)11-23-20(26-19)25-16-6-3-2-5-14(16)21;1-3-23-15(22)11-9-18-16(17)20-14(11)19-12-5-4-6-13-10(12)7-8-21(13)2;1-19-6-5-8-10(3-2-4-11(8)19)17-12-9(13(20)21)7-16-14(15)18-12;1-11(2,3)15-10(14)13-9-7-5-4-6-8(9)12;1-11-6-5-7-8(10)3-2-4-9(7)11;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-3(5)2-4;;;/h2-11H,1H3,(H2,21,29)(H,22,23,24);4,7-11,14,16H,2-3,5-6,21H2,1H3,(H2,22,28)(H2,23,24,25,26);4-9H,3H2,1-2H3,(H,18,19,20);2-7H,1H3,(H,20,21)(H,16,17,18);8-9H,4-7,12H2,1-3H3,(H,13,14);2-6H,10H2,1H3;3H,2H2,1H3;1H3;1H4;;1H2/q;;;;;;;;;+1;/p-1/t;14-,16+;;;8-,9+;;;;;;/m.0..1....../s1.

What are the key properties of lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide?

lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide has a molecular weight of 2103.96 g/mol, XLogP of 14.56, 20 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;2-(benzotriazol-1-yloxy)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;tert-butyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;1-methylindol-4-amine;hydroxide is sourced from PubChem (CID 158828237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).