4-[7-amino-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate

C118H168BrClIN19O14Si6 — CID 159789493

About 4-[7-amino-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate

4-[7-amino-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (PubChem CID 159789493) has the molecular formula C118H168BrClIN19O14Si6 and a molecular weight of 2497.60 g/mol. Its IUPAC name is 4-[7-amino-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 4-[7-amino-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
• PubChem CID: 159789493
• Molecular Formula: C118H168BrClIN19O14Si6
• Molecular Weight: 2497.60 g/mol
• Exact Mass: 2494.02
• IUPAC Name: 4-[7-amino-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.COC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1.[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5CCC(C(=O)OC)CC5)nc34)cn2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)c([2H])c1[2H]
• InChI: InChI=1S/C37H53N5O4Si2.C31H48ClN5O4Si2.C26H45IN4O4Si2.C24H22BrN5O2/c1-44-37(43)30-15-13-29(14-16-30)34-23-35(41(26-45-19-21-47(2,3)4)27-46-20-22-48(5,6)7)42-36(40-34)32(25-39-42)31-17-18-33(38-24-31)28-11-9-8-10-12-28;1-39-31(38)24-10-8-23(9-11-24)27-18-29(37-30(35-27)26(20-34-37)25-12-13-28(32)33-19-25)36(21-40-14-16-42(2,3)4)22-41-15-17-43(5,6)7;1-33-26(32)21-10-8-20(9-11-21)23-16-24(31-25(29-23)22(27)17-28-31)30(18-34-12-14-36(2,3)4)19-35-13-15-37(5,6)7;25-20-21(15-6-8-16(9-7-15)24(31)32)29-23-18(13-28-30(23)22(20)26)17-10-11-19(27-12-17)14-4-2-1-3-5-14/h8-12,17-18,23-25,29-30H,13-16,19-22,26-27H2,1-7H3;12-13,18-20,23-24H,8-11,14-17,21-22H2,1-7H3;16-17,20-21H,8-15,18-19H2,1-7H3;1-5,10-13,15-16H,6-9,26H2,(H,31,32)/i8D,9D,10D,11D,12D;;;1D,2D,3D,4D,5D
• InChIKey: NIJJJJPTIZCNHV-XNKJJTAMSA-N
• XLogP: 27.03
• TPSA: 366.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 32
• Rotatable Bonds: 46
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2497.60
LogP ≤ 5	27.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?

The IUPAC name of 4-[7-amino-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate (CID 159789493) is 4-[7-amino-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for 4-[7-amino-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?

The canonical SMILES for 4-[7-amino-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(Cl)nc4)c3n2)CC1.COC(=O)C1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(I)c3n2)CC1.[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)cc(C5CCC(C(=O)OC)CC5)nc34)cn2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2ccc(-c3cnn4c(N)c(Br)c(C5CCC(C(=O)O)CC5)nc34)cn2)c([2H])c1[2H].

What is the InChIKey of 4-[7-amino-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?

The InChIKey is NIJJJJPTIZCNHV-XNKJJTAMSA-N. The full InChI is InChI=1S/C37H53N5O4Si2.C31H48ClN5O4Si2.C26H45IN4O4Si2.C24H22BrN5O2/c1-44-37(43)30-15-13-29(14-16-30)34-23-35(41(26-45-19-21-47(2,3)4)27-46-20-22-48(5,6)7)42-36(40-34)32(25-39-42)31-17-18-33(38-24-31)28-11-9-8-10-12-28;1-39-31(38)24-10-8-23(9-11-24)27-18-29(37-30(35-27)26(20-34-37)25-12-13-28(32)33-19-25)36(21-40-14-16-42(2,3)4)22-41-15-17-43(5,6)7;1-33-26(32)21-10-8-20(9-11-21)23-16-24(31-25(29-23)22(27)17-28-31)30(18-34-12-14-36(2,3)4)19-35-13-15-37(5,6)7;25-20-21(15-6-8-16(9-7-15)24(31)32)29-23-18(13-28-30(23)22(20)26)17-10-11-19(27-12-17)14-4-2-1-3-5-14/h8-12,17-18,23-25,29-30H,13-16,19-22,26-27H2,1-7H3;12-13,18-20,23-24H,8-11,14-17,21-22H2,1-7H3;16-17,20-21H,8-15,18-19H2,1-7H3;1-5,10-13,15-16H,6-9,26H2,(H,31,32)/i8D,9D,10D,11D,12D;;;1D,2D,3D,4D,5D.

What are the key properties of 4-[7-amino-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate?

4-[7-amino-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate has a molecular weight of 2497.60 g/mol, XLogP of 27.03, 46 rotatable bonds, 2 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-amino-6-bromo-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylic acid;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-(6-chloro-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-iodopyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate;methyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2,3,4,5,6-pentadeuteriophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 159789493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).