lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide

C95H108Cl4LiN27O12 — CID 160704761

IUPAClithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide
SMILESCC(=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.Cc1ncc(C(N)=O)c(Nc2cccc3c2ccn3C)n1.Cn1ccc2c(N)cccc21.Cn1ccc2c(Nc3nc(Cl)ncc3C(=O)O)cccc21.Cn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)cccc21.[Li+].[OH-]
InChIInChI=1S/C20H25N7O.C16H15ClN4O2.C15H15N5O.C14H11ClN4O2.C11H22N2O2.C9H10N2.C7H6Cl2N2O2.C3H3NO.Li.H2O/c1-27-10-9-12-15(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;1-9-17-8-11(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(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;;/h4,7-11,14,16H,2-3,5-6,21H2,1H3,(H2,22,28)(H2,23,24,25,26);4-9H,3H2,1-2H3,(H,18,19,20);3-8H,1-2H3,(H2,16,21)(H,17,18,19);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;;1H2/q;;;;;;;;+1;/p-1/t14-,16+;;;;8-,9+;;;;;/m0...1...../s1
InChIKeyRRBRIGZKJVUDMT-ACTWYXRGSA-M
MW1968.84 g/mol
LogP13.65
Rot. Bonds18

About lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide

lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide (PubChem CID 160704761) has the molecular formula C95H108Cl4LiN27O12 and a molecular weight of 1968.84 g/mol. Its IUPAC name is lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide.

Molecular Properties

Compound Namelithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide
PubChem CID160704761
Molecular FormulaC95H108Cl4LiN27O12
Molecular Weight1968.84 g/mol
Exact Mass1965.76
IUPAC Namelithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide
SMILESCC(=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.Cc1ncc(C(N)=O)c(Nc2cccc3c2ccn3C)n1.Cn1ccc2c(N)cccc21.Cn1ccc2c(Nc3nc(Cl)ncc3C(=O)O)cccc21.Cn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)ncc3C(N)=O)cccc21.[Li+].[OH-]
InChIInChI=1S/C20H25N7O.C16H15ClN4O2.C15H15N5O.C14H11ClN4O2.C11H22N2O2.C9H10N2.C7H6Cl2N2O2.C3H3NO.Li.H2O/c1-27-10-9-12-15(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;1-9-17-8-11(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(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;;/h4,7-11,14,16H,2-3,5-6,21H2,1H3,(H2,22,28)(H2,23,24,25,26);4-9H,3H2,1-2H3,(H,18,19,20);3-8H,1-2H3,(H2,16,21)(H,17,18,19);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;;1H2/q;;;;;;;;+1;/p-1/t14-,16+;;;;8-,9+;;;;;/m0...1...../s1
InChIKeyRRBRIGZKJVUDMT-ACTWYXRGSA-M
XLogP13.65
TPSA577.03 Ų
H-Bond Donors12
H-Bond Acceptors35
Rotatable Bonds18
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001968.84
LogP ≤ 513.65
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1035

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'}

Analyze lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-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;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;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide?
The IUPAC name of lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide (CID 160704761) is lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;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;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide?
The canonical SMILES for lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide is 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.Cc1ncc(C(N)=O)c(Nc2cccc3c2ccn3C)n1.Cn1ccc2c(N)cccc21.Cn1ccc2c(Nc3nc(Cl)ncc3C(=O)O)cccc21.Cn1ccc2c(Nc3nc(N[C@@H]4CCCC[C@@H]4N)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;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide?
The InChIKey is RRBRIGZKJVUDMT-ACTWYXRGSA-M. The full InChI is InChI=1S/C20H25N7O.C16H15ClN4O2.C15H15N5O.C14H11ClN4O2.C11H22N2O2.C9H10N2.C7H6Cl2N2O2.C3H3NO.Li.H2O/c1-27-10-9-12-15(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;1-9-17-8-11(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(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;;/h4,7-11,14,16H,2-3,5-6,21H2,1H3,(H2,22,28)(H2,23,24,25,26);4-9H,3H2,1-2H3,(H,18,19,20);3-8H,1-2H3,(H2,16,21)(H,17,18,19);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;;1H2/q;;;;;;;;+1;/p-1/t14-,16+;;;;8-,9+;;;;;/m0...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;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide?
lithium;acetyl cyanide;2-[[(1R,2S)-2-aminocyclohexyl]amino]-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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide has a molecular weight of 1968.84 g/mol, XLogP of 13.65, 18 rotatable bonds, 12 hydrogen bond donors, and 35 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;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;1-methylindol-4-amine;2-methyl-4-[(1-methylindol-4-yl)amino]pyrimidine-5-carboxamide;hydroxide is sourced from PubChem (CID 160704761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).