Bis(4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

C₉₄H₁₁₀N₁₈O₉S₃ — CID 159616281

About Bis(4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate

Bis(4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 159616281) has the molecular formula C₉₄H₁₁₀N₁₈O₉S₃ and a molecular weight of 1732.23 g/mol. Its IUPAC name is bis(4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: Bis(4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 159616281
• Molecular Formula: C₉₄H₁₁₀N₁₈O₉S₃
• Molecular Weight: 1732.23 g/mol
• Exact Mass: 1730.79
• IUPAC Name: bis(4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CCC(=O)c5cnc(C(C)(C)C)s5)c(C)c4)n3)cn2)CC1.Cc1cc(-c2ccnc(Nc3cnn(C4CCC(C(=O)O)CC4)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ccnc(Nc3cnn(C4CCC(C(=O)O)CC4)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
• InChI: InChI=1S/C32H38N6O3S.2C31H36N6O3S/c1-20-16-23(7-6-21(20)10-13-27(39)28-18-34-30(42-28)32(2,3)4)26-14-15-33-31(37-26)36-24-17-35-38(19-24)25-11-8-22(9-12-25)29(40)41-5;2*1-19-15-22(6-5-20(19)9-12-26(38)27-17-33-29(41-27)31(2,3)4)25-13-14-32-30(36-25)35-23-16-34-37(18-23)24-10-7-21(8-11-24)28(39)40/h6-7,14-19,22,25H,8-13H2,1-5H3,(H,33,36,37);2*5-6,13-18,21,24H,7-12H2,1-4H3,(H,39,40)(H,32,35,36)
• InChIKey: MNICMCZGRXYXHU-UHFFFAOYSA-N
• XLogP: 20.42
• TPSA: 357.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1732.23
LogP ≤ 5	20.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of Bis(4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of Bis(4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate (CID 159616281) is bis(4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for Bis(4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for Bis(4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(n2cc(Nc3nccc(-c4ccc(CCC(=O)c5cnc(C(C)(C)C)s5)c(C)c4)n3)cn2)CC1.Cc1cc(-c2ccnc(Nc3cnn(C4CCC(C(=O)O)CC4)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.Cc1cc(-c2ccnc(Nc3cnn(C4CCC(C(=O)O)CC4)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.

What is the InChIKey of Bis(4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?

The InChIKey is MNICMCZGRXYXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O3S.2C31H36N6O3S/c1-20-16-23(7-6-21(20)10-13-27(39)28-18-34-30(42-28)32(2,3)4)26-14-15-33-31(37-26)36-24-17-35-38(19-24)25-11-8-22(9-12-25)29(40)41-5;2*1-19-15-22(6-5-20(19)9-12-26(38)27-17-33-29(41-27)31(2,3)4)25-13-14-32-30(36-25)35-23-16-34-37(18-23)24-10-7-21(8-11-24)28(39)40/h6-7,14-19,22,25H,8-13H2,1-5H3,(H,33,36,37);2*5-6,13-18,21,24H,7-12H2,1-4H3,(H,39,40)(H,32,35,36).

What are the key properties of Bis(4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate?

Bis(4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 1732.23 g/mol, XLogP of 20.42, 27 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylic acid);methyl 4-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159616281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159616281 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.