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

C52H70ClN11O8 — CID 171081147

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide (PubChem CID 171081147) has the molecular formula C52H70ClN11O8 and a molecular weight of 1012.65 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]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-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide
• PubChem CID: 171081147
• Molecular Formula: C52H70ClN11O8
• Molecular Weight: 1012.65 g/mol
• Exact Mass: 1011.51
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide
• SMILES: CCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCN(C)c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)nc3)cc(N3CCCCC3CCO)nc12
• InChI: InChI=1S/C52H70ClN11O8/c1-7-37-35-59-64-43(29-44(60-46(37)64)63-16-9-8-10-40(63)15-18-65)55-31-36-11-14-45(56-32-36)71-27-26-70-25-24-69-23-22-68-21-20-67-19-17-62(6)50-57-33-39(34-58-50)47(66)61-48-51(2,3)49(52(48,4)5)72-41-13-12-38(30-54)42(53)28-41/h11-14,28-29,32-35,40,48-49,55,65H,7-10,15-27,31H2,1-6H3,(H,61,66)
• InChIKey: PWONLIKMKBEPGI-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 215.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.65
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]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-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide (CID 171081147) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]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-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]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-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide is CCc1cnn2c(NCc3ccc(OCCOCCOCCOCCOCCN(C)c4ncc(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)cn4)nc3)cc(N3CCCCC3CCO)nc12.

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

The InChIKey is PWONLIKMKBEPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H70ClN11O8/c1-7-37-35-59-64-43(29-44(60-46(37)64)63-16-9-8-10-40(63)15-18-65)55-31-36-11-14-45(56-32-36)71-27-26-70-25-24-69-23-22-68-21-20-67-19-17-62(6)50-57-33-39(34-58-50)47(66)61-48-51(2,3)49(52(48,4)5)72-41-13-12-38(30-54)42(53)28-41/h11-14,28-29,32-35,40,48-49,55,65H,7-10,15-27,31H2,1-6H3,(H,61,66).

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide has a molecular weight of 1012.65 g/mol, XLogP of 6.55, 28 rotatable bonds, 3 hydrogen bond donors, and 18 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-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]pyrimidine-5-carboxamide is sourced from PubChem (CID 171081147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).