N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,8,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide

C₅₂H₆₆Cl₂N₁₀O₇S — CID 171071021

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,8,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,8,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide (PubChem CID 171071021) has the molecular formula C₅₂H₆₆Cl₂N₁₀O₇S and a molecular weight of 1046.14 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,8,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,8,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide
• PubChem CID: 171071021
• Molecular Formula: C₅₂H₆₆Cl₂N₁₀O₇S
• Molecular Weight: 1046.14 g/mol
• Exact Mass: 1044.42
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,8,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide
• SMILES: Cc1sc2c(c1C)C(c1ccc(Cl)cc1)N(C)[C@@H](CC(=O)NCCCOCCOCCOCCOCCN(C)c1ncc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cn1)c1nnc(C)n1-2
• InChI: InChI=1S/C52H66Cl2N10O7S/c1-32-33(2)72-47-43(32)44(35-11-14-38(53)15-12-35)63(9)41(45-61-60-34(3)64(45)47)28-42(65)56-17-10-19-67-21-23-69-25-26-70-24-22-68-20-18-62(8)50-57-30-37(31-58-50)46(66)59-48-51(4,5)49(52(48,6)7)71-39-16-13-36(29-55)40(54)27-39/h11-16,27,30-31,41,44,48-49H,10,17-26,28H2,1-9H3,(H,56,65)(H,59,66)/t41-,44?,48?,49?/m0/s1
• InChIKey: FPTKSTAYRKXJBZ-WYZLPHBVSA-N
• XLogP: 8.01
• TPSA: 191.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1046.14
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,8,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,8,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide (CID 171071021) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,8,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,8,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,8,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide is Cc1sc2c(c1C)C(c1ccc(Cl)cc1)N(C)[C@@H](CC(=O)NCCCOCCOCCOCCOCCN(C)c1ncc(C(=O)NC3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cn1)c1nnc(C)n1-2.

What is the InChIKey of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,8,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide?

The InChIKey is FPTKSTAYRKXJBZ-WYZLPHBVSA-N. The full InChI is InChI=1S/C52H66Cl2N10O7S/c1-32-33(2)72-47-43(32)44(35-11-14-38(53)15-12-35)63(9)41(45-61-60-34(3)64(45)47)28-42(65)56-17-10-19-67-21-23-69-25-26-70-24-22-68-20-18-62(8)50-57-30-37(31-58-50)46(66)59-48-51(4,5)49(52(48,6)7)71-39-16-13-36(29-55)40(54)27-39/h11-16,27,30-31,41,44,48-49H,10,17-26,28H2,1-9H3,(H,56,65)(H,59,66)/t41-,44?,48?,49?/m0/s1.

What are the key properties of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,8,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide?

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,8,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide has a molecular weight of 1046.14 g/mol, XLogP of 8.01, 24 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[3-[[2-[(9S)-7-(4-chlorophenyl)-4,5,8,13-tetramethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,10,12-tetraen-9-yl]acetyl]amino]propoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 171071021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171071021 — identifiers, structure, computed properties (public domain)

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