2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;4-pyrazol-1-ylaniline

C83H83Cl2N29O8S3 — CID 159953326

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;4-pyrazol-1-ylaniline

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;4-pyrazol-1-ylaniline (PubChem CID 159953326) has the molecular formula C83H83Cl2N29O8S3 and a molecular weight of 1781.88 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;4-pyrazol-1-ylaniline.

Molecular Properties

• Compound Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;4-pyrazol-1-ylaniline
• PubChem CID: 159953326
• Molecular Formula: C83H83Cl2N29O8S3
• Molecular Weight: 1781.88 g/mol
• Exact Mass: 1779.55
• IUPAC Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;4-pyrazol-1-ylaniline
• SMILES: CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1ccc(-n2cccn2)cc1.CSc1ncc(C(=O)O)c(Nc2ccc(-n3cccn3)cc2)n1.CSc1ncc(C(N)=O)c(Nc2ccc(-n3cccn3)cc2)n1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-n2cccn2)cc1.Nc1ccc(-n2cccn2)cc1
• InChI: InChI=1S/C20H24N8O.C17H17N5O2S.C15H14N6OS.C15H13N5O2S.C9H9N3.C7H6Cl2N2O2/c21-16-4-1-2-5-17(16)26-20-23-12-15(18(22)29)19(27-20)25-13-6-8-14(9-7-13)28-11-3-10-24-28;1-3-24-16(23)14-11-18-17(25-2)21-15(14)20-12-5-7-13(8-6-12)22-10-4-9-19-22;1-23-15-17-9-12(13(16)22)14(20-15)19-10-3-5-11(6-4-10)21-8-2-7-18-21;1-23-15-16-9-12(14(21)22)13(19-15)18-10-3-5-11(6-4-10)20-8-2-7-17-20;10-8-2-4-9(5-3-8)12-7-1-6-11-12;1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3,6-12,16-17H,1-2,4-5,21H2,(H2,22,29)(H2,23,25,26,27);4-11H,3H2,1-2H3,(H,18,20,21);2-9H,1H3,(H2,16,22)(H,17,19,20);2-9H,1H3,(H,21,22)(H,16,18,19);1-7H,10H2;3H,2H2,1H3/t16-,17+;;;;;/m0...../s1
• InChIKey: OCJYFFHTCZGXLP-AACYXNFTSA-N
• XLogP: 13.96
• TPSA: 506.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 25
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1781.88
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;4-pyrazol-1-ylaniline?

The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;4-pyrazol-1-ylaniline (CID 159953326) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;4-pyrazol-1-ylaniline.

What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;4-pyrazol-1-ylaniline?

The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;4-pyrazol-1-ylaniline is CCOC(=O)c1cnc(Cl)nc1Cl.CCOC(=O)c1cnc(SC)nc1Nc1ccc(-n2cccn2)cc1.CSc1ncc(C(=O)O)c(Nc2ccc(-n3cccn3)cc2)n1.CSc1ncc(C(N)=O)c(Nc2ccc(-n3cccn3)cc2)n1.NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1ccc(-n2cccn2)cc1.Nc1ccc(-n2cccn2)cc1.

What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;4-pyrazol-1-ylaniline?

The InChIKey is OCJYFFHTCZGXLP-AACYXNFTSA-N. The full InChI is InChI=1S/C20H24N8O.C17H17N5O2S.C15H14N6OS.C15H13N5O2S.C9H9N3.C7H6Cl2N2O2/c21-16-4-1-2-5-17(16)26-20-23-12-15(18(22)29)19(27-20)25-13-6-8-14(9-7-13)28-11-3-10-24-28;1-3-24-16(23)14-11-18-17(25-2)21-15(14)20-12-5-7-13(8-6-12)22-10-4-9-19-22;1-23-15-17-9-12(13(16)22)14(20-15)19-10-3-5-11(6-4-10)21-8-2-7-18-21;1-23-15-16-9-12(14(21)22)13(19-15)18-10-3-5-11(6-4-10)20-8-2-7-17-20;10-8-2-4-9(5-3-8)12-7-1-6-11-12;1-2-13-6(12)4-3-10-7(9)11-5(4)8/h3,6-12,16-17H,1-2,4-5,21H2,(H2,22,29)(H2,23,25,26,27);4-11H,3H2,1-2H3,(H,18,20,21);2-9H,1H3,(H2,16,22)(H,17,19,20);2-9H,1H3,(H,21,22)(H,16,18,19);1-7H,10H2;3H,2H2,1H3/t16-,17+;;;;;/m0...../s1.

What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;4-pyrazol-1-ylaniline?

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;4-pyrazol-1-ylaniline has a molecular weight of 1781.88 g/mol, XLogP of 13.96, 25 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;ethyl 2,4-dichloropyrimidine-5-carboxylate;ethyl 2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylate;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxamide;2-methylsulfanyl-4-(4-pyrazol-1-ylanilino)pyrimidine-5-carboxylic acid;4-pyrazol-1-ylaniline is sourced from PubChem (CID 159953326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).