5-[4-[[4-[3-[[5-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[3-ethyl-5-[(2R)-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]pyrazine-2-carboxamide

C54H72ClN13O4 — CID 171081201

About 5-[4-[[4-[3-[[5-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[3-ethyl-5-[(2R)-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]pyrazine-2-carboxamide

5-[4-[[4-[3-[[5-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[3-ethyl-5-[(2R)-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]pyrazine-2-carboxamide (PubChem CID 171081201) has the molecular formula C54H72ClN13O4 and a molecular weight of 1002.71 g/mol. Its IUPAC name is 5-[4-[[4-[3-[[5-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[3-ethyl-5-[(2R)-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]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[4-[3-[[5-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[3-ethyl-5-[(2R)-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]pyrazine-2-carboxamide
• PubChem CID: 171081201
• Molecular Formula: C54H72ClN13O4
• Molecular Weight: 1002.71 g/mol
• Exact Mass: 1001.55
• IUPAC Name: 5-[4-[[4-[3-[[5-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[3-ethyl-5-[(2R)-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]pyrazine-2-carboxamide
• SMILES: CCc1cnn2c(N(Cc3ccc(OCCCN4CCN(CC5CCN(c6cnc(C(N)=O)cn6)CC5)CC4)nc3)C3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc(N3CCCC[C@@H]3CCO)nc12
• InChI: InChI=1S/C54H72ClN13O4/c1-6-39-32-61-68-48(29-45(62-50(39)68)66-19-8-7-10-41(66)17-26-69)67(51-53(2,3)52(54(51,4)5)72-42-13-12-40(30-56)43(55)28-42)36-38-11-14-47(60-31-38)71-27-9-18-63-22-24-64(25-23-63)35-37-15-20-65(21-16-37)46-34-58-44(33-59-46)49(57)70/h11-14,28-29,31-34,37,41,51-52,69H,6-10,15-27,35-36H2,1-5H3,(H2,57,70)/t41-,51?,52?/m1/s1
• InChIKey: ZCIKZZNLHVSUKJ-KZRQLDTFSA-N
• XLogP: 7.03
• TPSA: 190.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1002.71
LogP ≤ 5	7.03
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 5-[4-[[4-[3-[[5-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[3-ethyl-5-[(2R)-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]pyrazine-2-carboxamide?

The IUPAC name of 5-[4-[[4-[3-[[5-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[3-ethyl-5-[(2R)-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]pyrazine-2-carboxamide (CID 171081201) is 5-[4-[[4-[3-[[5-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[3-ethyl-5-[(2R)-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]pyrazine-2-carboxamide.

What is the SMILES notation for 5-[4-[[4-[3-[[5-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[3-ethyl-5-[(2R)-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]pyrazine-2-carboxamide?

The canonical SMILES for 5-[4-[[4-[3-[[5-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[3-ethyl-5-[(2R)-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]pyrazine-2-carboxamide is CCc1cnn2c(N(Cc3ccc(OCCCN4CCN(CC5CCN(c6cnc(C(N)=O)cn6)CC5)CC4)nc3)C3C(C)(C)C(Oc4ccc(C#N)c(Cl)c4)C3(C)C)cc(N3CCCC[C@@H]3CCO)nc12.

What is the InChIKey of 5-[4-[[4-[3-[[5-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[3-ethyl-5-[(2R)-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]pyrazine-2-carboxamide?

The InChIKey is ZCIKZZNLHVSUKJ-KZRQLDTFSA-N. The full InChI is InChI=1S/C54H72ClN13O4/c1-6-39-32-61-68-48(29-45(62-50(39)68)66-19-8-7-10-41(66)17-26-69)67(51-53(2,3)52(54(51,4)5)72-42-13-12-40(30-56)43(55)28-42)36-38-11-14-47(60-31-38)71-27-9-18-63-22-24-64(25-23-63)35-37-15-20-65(21-16-37)46-34-58-44(33-59-46)49(57)70/h11-14,28-29,31-34,37,41,51-52,69H,6-10,15-27,35-36H2,1-5H3,(H2,57,70)/t41-,51?,52?/m1/s1.

What are the key properties of 5-[4-[[4-[3-[[5-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[3-ethyl-5-[(2R)-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]pyrazine-2-carboxamide?

5-[4-[[4-[3-[[5-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[3-ethyl-5-[(2R)-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]pyrazine-2-carboxamide has a molecular weight of 1002.71 g/mol, XLogP of 7.03, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[3-[[5-[[[3-(3-chloro-4-cyanophenoxy)-2,2,4,4-tetramethylcyclobutyl]-[3-ethyl-5-[(2R)-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]pyrazine-2-carboxamide is sourced from PubChem (CID 171081201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).