lithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide

C75H91Cl4LiN32O12 — CID 162017571

IUPAClithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide
SMILESC.CC(=O)C#N.CC(=O)Nc1cccc(N)c1.CC(=O)Nc1cccc(Nc2ncc(C(N)=O)c(NCc3cnn(C)c3)n2)c1.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1NCc1cnn(C)c1.Cc1ncc(C(N)=O)c(NCc2cnn(C)c2)n1.Cn1cc(CN)cn1.Cn1cc(CNc2nc(Cl)ncc2C(=O)O)cn1.[Li+].[OH-]
InChIInChI=1S/C18H20N8O2.C12H14ClN5O2.C11H14N6O.C10H10ClN5O2.C8H10N2O.C7H6Cl2N2O2.C5H9N3.C3H3NO.CH4.Li.H2O/c1-11(27)23-13-4-3-5-14(6-13)24-18-21-9-15(16(19)28)17(25-18)20-7-12-8-22-26(2)10-12;1-3-20-11(19)9-6-15-12(13)17-10(9)14-4-8-5-16-18(2)7-8;1-7-13-5-9(10(12)18)11(16-7)14-3-8-4-15-17(2)6-8;1-16-5-6(3-14-16)2-12-8-7(9(17)18)4-13-10(11)15-8;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;1-8-4-5(2-6)3-7-8;1-3(5)2-4;;;/h3-6,8-10H,7H2,1-2H3,(H2,19,28)(H,23,27)(H2,20,21,24,25);5-7H,3-4H2,1-2H3,(H,14,15,17);4-6H,3H2,1-2H3,(H2,12,18)(H,13,14,16);3-5H,2H2,1H3,(H,17,18)(H,12,13,15);2-5H,9H2,1H3,(H,10,11);3H,2H2,1H3;3-4H,2,6H2,1H3;1H3;1H4;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyYUHVIPKMJDBWGM-UHFFFAOYSA-M
MW1781.52 g/mol
LogP5.31
Rot. Bonds24

About lithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide

lithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide (PubChem CID 162017571) has the molecular formula C75H91Cl4LiN32O12 and a molecular weight of 1781.52 g/mol. Its IUPAC name is lithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide.

Molecular Properties

Compound Namelithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide
PubChem CID162017571
Molecular FormulaC75H91Cl4LiN32O12
Molecular Weight1781.52 g/mol
Exact Mass1778.64
IUPAC Namelithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide
SMILESC.CC(=O)C#N.CC(=O)Nc1cccc(N)c1.CC(=O)Nc1cccc(Nc2ncc(C(N)=O)c(NCc3cnn(C)c3)n2)c1.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1NCc1cnn(C)c1.Cc1ncc(C(N)=O)c(NCc2cnn(C)c2)n1.Cn1cc(CN)cn1.Cn1cc(CNc2nc(Cl)ncc2C(=O)O)cn1.[Li+].[OH-]
InChIInChI=1S/C18H20N8O2.C12H14ClN5O2.C11H14N6O.C10H10ClN5O2.C8H10N2O.C7H6Cl2N2O2.C5H9N3.C3H3NO.CH4.Li.H2O/c1-11(27)23-13-4-3-5-14(6-13)24-18-21-9-15(16(19)28)17(25-18)20-7-12-8-22-26(2)10-12;1-3-20-11(19)9-6-15-12(13)17-10(9)14-4-8-5-16-18(2)7-8;1-7-13-5-9(10(12)18)11(16-7)14-3-8-4-15-17(2)6-8;1-16-5-6(3-14-16)2-12-8-7(9(17)18)4-13-10(11)15-8;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;1-8-4-5(2-6)3-7-8;1-3(5)2-4;;;/h3-6,8-10H,7H2,1-2H3,(H2,19,28)(H,23,27)(H2,20,21,24,25);5-7H,3-4H2,1-2H3,(H,14,15,17);4-6H,3H2,1-2H3,(H2,12,18)(H,13,14,16);3-5H,2H2,1H3,(H,17,18)(H,12,13,15);2-5H,9H2,1H3,(H,10,11);3H,2H2,1H3;3-4H,2,6H2,1H3;1H3;1H4;;1H2/q;;;;;;;;;+1;/p-1
InChIKeyYUHVIPKMJDBWGM-UHFFFAOYSA-M
XLogP5.31
TPSA635.33 Ų
H-Bond Donors12
H-Bond Acceptors39
Rotatable Bonds24
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001781.52
LogP ≤ 55.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1039

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-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of lithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide?
The IUPAC name of lithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide (CID 162017571) is lithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide.
What is the SMILES notation for lithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide?
The canonical SMILES for lithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide is C.CC(=O)C#N.CC(=O)Nc1cccc(N)c1.CC(=O)Nc1cccc(Nc2ncc(C(N)=O)c(NCc3cnn(C)c3)n2)c1.CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(Cl)nc1NCc1cnn(C)c1.Cc1ncc(C(N)=O)c(NCc2cnn(C)c2)n1.Cn1cc(CN)cn1.Cn1cc(CNc2nc(Cl)ncc2C(=O)O)cn1.[Li+].[OH-].
What is the InChIKey of lithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide?
The InChIKey is YUHVIPKMJDBWGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H20N8O2.C12H14ClN5O2.C11H14N6O.C10H10ClN5O2.C8H10N2O.C7H6Cl2N2O2.C5H9N3.C3H3NO.CH4.Li.H2O/c1-11(27)23-13-4-3-5-14(6-13)24-18-21-9-15(16(19)28)17(25-18)20-7-12-8-22-26(2)10-12;1-3-20-11(19)9-6-15-12(13)17-10(9)14-4-8-5-16-18(2)7-8;1-7-13-5-9(10(12)18)11(16-7)14-3-8-4-15-17(2)6-8;1-16-5-6(3-14-16)2-12-8-7(9(17)18)4-13-10(11)15-8;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;1-8-4-5(2-6)3-7-8;1-3(5)2-4;;;/h3-6,8-10H,7H2,1-2H3,(H2,19,28)(H,23,27)(H2,20,21,24,25);5-7H,3-4H2,1-2H3,(H,14,15,17);4-6H,3H2,1-2H3,(H2,12,18)(H,13,14,16);3-5H,2H2,1H3,(H,17,18)(H,12,13,15);2-5H,9H2,1H3,(H,10,11);3H,2H2,1H3;3-4H,2,6H2,1H3;1H3;1H4;;1H2/q;;;;;;;;;+1;/p-1.
What are the key properties of lithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide?
lithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide has a molecular weight of 1781.52 g/mol, XLogP of 5.31, 24 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;2-(3-acetamidoanilino)-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;acetyl cyanide;N-(3-aminophenyl)acetamide;2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylic acid;ethyl 2-chloro-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxylate;ethyl 2,4-dichloropyrimidine-5-carboxylate;methane;2-methyl-4-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-5-carboxamide;(1-methylpyrazol-4-yl)methanamine;hydroxide is sourced from PubChem (CID 162017571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).