lithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide

C102H108Cl4LiN27O12 — CID 158527407

IUPAClithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide
SMILESCC(=O)C#N.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.Cn1ccc2c(Nc3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3C(N)=O)cccc21.Nc1ccc(OCCN2CCCC2)cc1.[Li+].[OH-]
InChIInChI=1S/C26H29N7O2.C16H15ClN4O2.C15H15N5O.C14H11ClN4O2.C12H18N2O.C9H10N2.C7H6Cl2N2O2.C3H3NO.Li.H2O/c1-32-14-11-20-22(5-4-6-23(20)32)30-25-21(24(27)34)17-28-26(31-25)29-18-7-9-19(10-8-18)35-16-15-33-12-2-3-13-33;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;13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14;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;;/h4-11,14,17H,2-3,12-13,15-16H2,1H3,(H2,27,34)(H2,28,29,30,31);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);3-6H,1-2,7-10,13H2;2-6H,10H2,1H3;3H,2H2,1H3;1H3;;1H2/q;;;;;;;;+1;/p-1
InChIKeyHMYJYNDFONPYNQ-UHFFFAOYSA-M
MW2052.92 g/mol
LogP15.14
Rot. Bonds25

About lithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide

lithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide (PubChem CID 158527407) has the molecular formula C102H108Cl4LiN27O12 and a molecular weight of 2052.92 g/mol. Its IUPAC name is lithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide.

Molecular Properties

Compound Namelithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide
PubChem CID158527407
Molecular FormulaC102H108Cl4LiN27O12
Molecular Weight2052.92 g/mol
Exact Mass2049.76
IUPAC Namelithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide
SMILESCC(=O)C#N.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.Cn1ccc2c(Nc3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3C(N)=O)cccc21.Nc1ccc(OCCN2CCCC2)cc1.[Li+].[OH-]
InChIInChI=1S/C26H29N7O2.C16H15ClN4O2.C15H15N5O.C14H11ClN4O2.C12H18N2O.C9H10N2.C7H6Cl2N2O2.C3H3NO.Li.H2O/c1-32-14-11-20-22(5-4-6-23(20)32)30-25-21(24(27)34)17-28-26(31-25)29-18-7-9-19(10-8-18)35-16-15-33-12-2-3-13-33;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;13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14;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;;/h4-11,14,17H,2-3,12-13,15-16H2,1H3,(H2,27,34)(H2,28,29,30,31);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);3-6H,1-2,7-10,13H2;2-6H,10H2,1H3;3H,2H2,1H3;1H3;;1H2/q;;;;;;;;+1;/p-1
InChIKeyHMYJYNDFONPYNQ-UHFFFAOYSA-M
XLogP15.14
TPSA537.62 Ų
H-Bond Donors10
H-Bond Acceptors36
Rotatable Bonds25
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002052.92
LogP ≤ 515.14
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze lithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of lithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide?
The IUPAC name of lithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide (CID 158527407) is lithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide.
What is the SMILES notation for lithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide?
The canonical SMILES for lithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide is CC(=O)C#N.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.Cn1ccc2c(Nc3nc(Nc4ccc(OCCN5CCCC5)cc4)ncc3C(N)=O)cccc21.Nc1ccc(OCCN2CCCC2)cc1.[Li+].[OH-].
What is the InChIKey of lithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide?
The InChIKey is HMYJYNDFONPYNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29N7O2.C16H15ClN4O2.C15H15N5O.C14H11ClN4O2.C12H18N2O.C9H10N2.C7H6Cl2N2O2.C3H3NO.Li.H2O/c1-32-14-11-20-22(5-4-6-23(20)32)30-25-21(24(27)34)17-28-26(31-25)29-18-7-9-19(10-8-18)35-16-15-33-12-2-3-13-33;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;13-11-3-5-12(6-4-11)15-10-9-14-7-1-2-8-14;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;;/h4-11,14,17H,2-3,12-13,15-16H2,1H3,(H2,27,34)(H2,28,29,30,31);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);3-6H,1-2,7-10,13H2;2-6H,10H2,1H3;3H,2H2,1H3;1H3;;1H2/q;;;;;;;;+1;/p-1.
What are the key properties of lithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide?
lithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide has a molecular weight of 2052.92 g/mol, XLogP of 15.14, 25 rotatable bonds, 10 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;acetyl cyanide;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;4-[(1-methylindol-4-yl)amino]-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidine-5-carboxamide;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;4-(2-pyrrolidin-1-ylethoxy)aniline;hydroxide is sourced from PubChem (CID 158527407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).