lithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide

C94H92Cl4LiN27O12 — CID 158668906

IUPAClithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide
SMILESCC(=O)C#N.CC(=O)Nc1cccc(N)c1.CC(=O)Nc1cccc(Nc2ncc(C(N)=O)c(Nc3cccc4c3ccn4C)n2)c1.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1cccc2c1ccn2C.Cc1ncc(C(N)=O)c(Nc2cccc3c2ccn3C)n1.Cn1ccc2c(N)cccc21.Cn1ccc2c(Nc3nc(Cl)ncc3C(=O)O)cccc21.[Li+].[OH-]
InChIInChI=1S/C22H21N7O2.C16H15ClN4O2.C15H15N5O.C14H11ClN4O2.C9H10N2.C8H10N2O.C7H6Cl2N2O2.C3H3NO.Li.H2O/c1-13(30)25-14-5-3-6-15(11-14)26-22-24-12-17(20(23)31)21(28-22)27-18-7-4-8-19-16(18)9-10-29(19)2;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;1-9-17-8-11(14(16)21)15(18-9)19-12-4-3-5-13-10(12)6-7-20(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;1-11-6-5-7-8(10)3-2-4-9(7)11;1-6(11)10-8-4-2-3-7(9)5-8;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-3(5)2-4;;/h3-12H,1-2H3,(H2,23,31)(H,25,30)(H2,24,26,27,28);4-9H,3H2,1-2H3,(H,18,19,20);3-8H,1-2H3,(H2,16,21)(H,17,18,19);2-7H,1H3,(H,20,21)(H,16,17,18);2-6H,10H2,1H3;2-5H,9H2,1H3,(H,10,11);3H,2H2,1H3;1H3;;1H2/q;;;;;;;;+1;/p-1
InChIKeyIDSBFZZGQYRQML-UHFFFAOYSA-M
MW1940.70 g/mol
LogP14.11
Rot. Bonds19

About lithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide

lithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide (PubChem CID 158668906) has the molecular formula C94H92Cl4LiN27O12 and a molecular weight of 1940.70 g/mol. Its IUPAC name is lithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide.

Molecular Properties

Compound Namelithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide
PubChem CID158668906
Molecular FormulaC94H92Cl4LiN27O12
Molecular Weight1940.70 g/mol
Exact Mass1937.63
IUPAC Namelithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide
SMILESCC(=O)C#N.CC(=O)Nc1cccc(N)c1.CC(=O)Nc1cccc(Nc2ncc(C(N)=O)c(Nc3cccc4c3ccn4C)n2)c1.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1cccc2c1ccn2C.Cc1ncc(C(N)=O)c(Nc2cccc3c2ccn3C)n1.Cn1ccc2c(N)cccc21.Cn1ccc2c(Nc3nc(Cl)ncc3C(=O)O)cccc21.[Li+].[OH-]
InChIInChI=1S/C22H21N7O2.C16H15ClN4O2.C15H15N5O.C14H11ClN4O2.C9H10N2.C8H10N2O.C7H6Cl2N2O2.C3H3NO.Li.H2O/c1-13(30)25-14-5-3-6-15(11-14)26-22-24-12-17(20(23)31)21(28-22)27-18-7-4-8-19-16(18)9-10-29(19)2;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;1-9-17-8-11(14(16)21)15(18-9)19-12-4-3-5-13-10(12)6-7-20(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;1-11-6-5-7-8(10)3-2-4-9(7)11;1-6(11)10-8-4-2-3-7(9)5-8;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-3(5)2-4;;/h3-12H,1-2H3,(H2,23,31)(H,25,30)(H2,24,26,27,28);4-9H,3H2,1-2H3,(H,18,19,20);3-8H,1-2H3,(H2,16,21)(H,17,18,19);2-7H,1H3,(H,20,21)(H,16,17,18);2-6H,10H2,1H3;2-5H,9H2,1H3,(H,10,11);3H,2H2,1H3;1H3;;1H2/q;;;;;;;;+1;/p-1
InChIKeyIDSBFZZGQYRQML-UHFFFAOYSA-M
XLogP14.11
TPSA570.88 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds19
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001940.70
LogP ≤ 514.11
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze lithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide?
The IUPAC name of lithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide (CID 158668906) is lithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide.
What is the SMILES notation for lithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide?
The canonical SMILES for lithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide is CC(=O)C#N.CC(=O)Nc1cccc(N)c1.CC(=O)Nc1cccc(Nc2ncc(C(N)=O)c(Nc3cccc4c3ccn4C)n2)c1.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1Nc1cccc2c1ccn2C.Cc1ncc(C(N)=O)c(Nc2cccc3c2ccn3C)n1.Cn1ccc2c(N)cccc21.Cn1ccc2c(Nc3nc(Cl)ncc3C(=O)O)cccc21.[Li+].[OH-].
What is the InChIKey of lithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide?
The InChIKey is IDSBFZZGQYRQML-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H21N7O2.C16H15ClN4O2.C15H15N5O.C14H11ClN4O2.C9H10N2.C8H10N2O.C7H6Cl2N2O2.C3H3NO.Li.H2O/c1-13(30)25-14-5-3-6-15(11-14)26-22-24-12-17(20(23)31)21(28-22)27-18-7-4-8-19-16(18)9-10-29(19)2;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;1-9-17-8-11(14(16)21)15(18-9)19-12-4-3-5-13-10(12)6-7-20(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;1-11-6-5-7-8(10)3-2-4-9(7)11;1-6(11)10-8-4-2-3-7(9)5-8;1-2-13-6(12)4-3-10-7(9)11-5(4)8;1-3(5)2-4;;/h3-12H,1-2H3,(H2,23,31)(H,25,30)(H2,24,26,27,28);4-9H,3H2,1-2H3,(H,18,19,20);3-8H,1-2H3,(H2,16,21)(H,17,18,19);2-7H,1H3,(H,20,21)(H,16,17,18);2-6H,10H2,1H3;2-5H,9H2,1H3,(H,10,11);3H,2H2,1H3;1H3;;1H2/q;;;;;;;;+1;/p-1.
What are the key properties of lithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide?
lithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide has a molecular weight of 1940.70 g/mol, XLogP of 14.11, 19 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(3-acetamidoanilino)-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide is sourced from PubChem (CID 158668906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).