2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

C52H72ClN11O8 — CID 171081231

About 2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide

2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (PubChem CID 171081231) has the molecular formula C52H72ClN11O8 and a molecular weight of 1014.67 g/mol. Its IUPAC name is 2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
• PubChem CID: 171081231
• Molecular Formula: C52H72ClN11O8
• Molecular Weight: 1014.67 g/mol
• Exact Mass: 1013.53
• IUPAC Name: 2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide
• SMILES: CCON(Cc1ccc(OCCOCCOCCOCCOCCN(C)c2ncc(C(=O)NC3C(C)(C)CC3(C)C)cn2)nc1)c1cc(N2CCCCC2)nc2c(CC)cnn12.N#Cc1ccc(O)cc1Cl
• InChI: InChI=1S/C45H68N10O7.C7H4ClNO/c1-8-35-31-49-55-39(27-37(50-40(35)55)53-15-11-10-12-16-53)54(62-9-2)32-34-13-14-38(46-28-34)61-26-25-60-24-23-59-22-21-58-20-19-57-18-17-52(7)43-47-29-36(30-48-43)41(56)51-42-44(3,4)33-45(42,5)6;8-7-3-6(10)2-1-5(7)4-9/h13-14,27-31,42H,8-12,15-26,32-33H2,1-7H3,(H,51,56);1-3,10H
• InChIKey: CIUCTMNRAULVHT-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 207.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 26
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.67
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

The IUPAC name of 2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide (CID 171081231) is 2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide.

What is the SMILES notation for 2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

The canonical SMILES for 2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is CCON(Cc1ccc(OCCOCCOCCOCCOCCN(C)c2ncc(C(=O)NC3C(C)(C)CC3(C)C)cn2)nc1)c1cc(N2CCCCC2)nc2c(CC)cnn12.N#Cc1ccc(O)cc1Cl.

What is the InChIKey of 2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

The InChIKey is CIUCTMNRAULVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H68N10O7.C7H4ClNO/c1-8-35-31-49-55-39(27-37(50-40(35)55)53-15-11-10-12-16-53)54(62-9-2)32-34-13-14-38(46-28-34)61-26-25-60-24-23-59-22-21-58-20-19-57-18-17-52(7)43-47-29-36(30-48-43)41(56)51-42-44(3,4)33-45(42,5)6;8-7-3-6(10)2-1-5(7)4-9/h13-14,27-31,42H,8-12,15-26,32-33H2,1-7H3,(H,51,56);1-3,10H.

What are the key properties of 2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide?

2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide has a molecular weight of 1014.67 g/mol, XLogP of 7.48, 26 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-hydroxybenzonitrile;2-[2-[2-[2-[2-[2-[[5-[[ethoxy-(3-ethyl-5-piperidin-1-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-N-(2,2,4,4-tetramethylcyclobutyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 171081231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).