N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide

C51H66ClN11O6 — CID 171081204

About N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 171081204) has the molecular formula C51H66ClN11O6 and a molecular weight of 964.61 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 171081204
• Molecular Formula: C51H66ClN11O6
• Molecular Weight: 964.61 g/mol
• Exact Mass: 963.49
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CCc1cnn2c(NCc3ccc(OCCCOCCOC4CCN(c5ncc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)nc3)cc(N3CCCCC3CCO)nc12
• InChI: InChI=1S/C51H66ClN11O6/c1-6-35-33-58-63-42(27-43(59-45(35)63)62-18-8-7-10-38(62)17-21-64)54-29-34-11-14-44(55-30-34)68-23-9-22-66-24-25-67-39-15-19-61(20-16-39)49-56-31-37(32-57-49)46(65)60-47-50(2,3)48(51(47,4)5)69-40-13-12-36(28-53)41(52)26-40/h11-14,26-27,30-33,38-39,47-48,54,64H,6-10,15-25,29H2,1-5H3,(H,60,65)
• InChIKey: VGLCRSLCOPIJTQ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 197.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.61
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	3
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-[4-[2-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide (CID 171081204) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide.

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

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is CCc1cnn2c(NCc3ccc(OCCCOCCOC4CCN(c5ncc(C(=O)NC6C(C)(C)C(Oc7ccc(C#N)c(Cl)c7)C6(C)C)cn5)CC4)nc3)cc(N3CCCCC3CCO)nc12.

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

The InChIKey is VGLCRSLCOPIJTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66ClN11O6/c1-6-35-33-58-63-42(27-43(59-45(35)63)62-18-8-7-10-38(62)17-21-64)54-29-34-11-14-44(55-30-34)68-23-9-22-66-24-25-67-39-15-19-61(20-16-39)49-56-31-37(32-57-49)46(65)60-47-50(2,3)48(51(47,4)5)69-40-13-12-36(28-53)41(52)26-40/h11-14,26-27,30-33,38-39,47-48,54,64H,6-10,15-25,29H2,1-5H3,(H,60,65).

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[4-[2-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 964.61 g/mol, XLogP of 7.44, 21 rotatable bonds, 3 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-[4-[2-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propoxy]ethoxy]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 171081204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).