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

C55H73ClN12O4 — CID 171081192

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide (PubChem CID 171081192) has the molecular formula C55H73ClN12O4 and a molecular weight of 1001.72 g/mol. Its IUPAC name is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
• PubChem CID: 171081192
• Molecular Formula: C55H73ClN12O4
• Molecular Weight: 1001.72 g/mol
• Exact Mass: 1000.56
• IUPAC Name: N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide
• SMILES: CCc1cnn2c(NCc3ccc(OCCCN4CCN(CC5CCN(c6ccc(C(=O)NC7C(C)(C)C(Oc8ccc(C#N)c(Cl)c8)C7(C)C)nc6)CC5)CC4)nc3)cc(N3CCCCC3CCO)nc12
• InChI: InChI=1S/C55H73ClN12O4/c1-6-40-35-61-68-47(31-48(62-50(40)68)67-21-8-7-10-42(67)19-28-69)59-33-39-11-16-49(60-34-39)71-29-9-20-64-24-26-65(27-25-64)37-38-17-22-66(23-18-38)43-13-15-46(58-36-43)51(70)63-52-54(2,3)53(55(52,4)5)72-44-14-12-41(32-57)45(56)30-44/h11-16,30-31,34-36,38,42,52-53,59,69H,6-10,17-29,33,37H2,1-5H3,(H,63,70)
• InChIKey: RPZITJWUXLPMTC-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 172.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.72
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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]-5-[4-[[4-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide?

The IUPAC name of N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide (CID 171081192) is N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide.

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

The canonical SMILES for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide is CCc1cnn2c(NCc3ccc(OCCCN4CCN(CC5CCN(c6ccc(C(=O)NC7C(C)(C)C(Oc8ccc(C#N)c(Cl)c8)C7(C)C)nc6)CC5)CC4)nc3)cc(N3CCCCC3CCO)nc12.

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

The InChIKey is RPZITJWUXLPMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H73ClN12O4/c1-6-40-35-61-68-47(31-48(62-50(40)68)67-21-8-7-10-42(67)19-28-69)59-33-39-11-16-49(60-34-39)71-29-9-20-64-24-26-65(27-25-64)37-38-17-22-66(23-18-38)43-13-15-46(58-36-43)51(70)63-52-54(2,3)53(55(52,4)5)72-44-14-12-41(32-57)45(56)30-44/h11-16,30-31,34-36,38,42,52-53,59,69H,6-10,17-29,33,37H2,1-5H3,(H,63,70).

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

N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide has a molecular weight of 1001.72 g/mol, XLogP of 7.88, 19 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-5-[4-[[4-[3-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazin-1-yl]methyl]piperidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 171081192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).