[4-[4-[2-amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone

C84H85F3N18O3 — CID 123327139

About [4-[4-[2-amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone

[4-[4-[2-amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone (PubChem CID 123327139) has the molecular formula C84H85F3N18O3 and a molecular weight of 1451.72 g/mol. Its IUPAC name is [4-[4-[2-amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone.

Molecular Properties

• Compound Name: [4-[4-[2-amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
• PubChem CID: 123327139
• Molecular Formula: C84H85F3N18O3
• Molecular Weight: 1451.72 g/mol
• Exact Mass: 1450.70
• IUPAC Name: [4-[4-[2-amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
• SMILES: CCc1ncnc(-c2ccc(C(=O)N3CCNCC3)c(F)c2)c1C#Cc1cnc(N)c(C2CCN(C3CCN(C(=O)c4ccc(-c5ncnc(CC)c5C#Cc5cnc(N)c(C6CCCN(C7CCN(C(=O)c8ccc(-c9ncnc(CC)c9C#Cc9ccc(N)nc9)cc8F)CC7)CC6)c5)cc4F)CC3)C2)c1
• InChI: InChI=1S/C84H85F3N18O3/c1-4-73-65(16-9-52-12-22-76(88)92-45-52)77(98-49-95-73)56-13-19-62(70(85)42-56)82(106)102-34-25-60(26-35-102)101-31-7-8-55(23-32-101)68-40-53(46-93-80(68)89)10-17-66-74(5-2)96-50-99-78(66)57-14-20-63(71(86)43-57)83(107)103-36-27-61(28-37-103)105-33-24-59(48-105)69-41-54(47-94-81(69)90)11-18-67-75(6-3)97-51-100-79(67)58-15-21-64(72(87)44-58)84(108)104-38-29-91-30-39-104/h12-15,19-22,40-47,49-51,55,59-61,91H,4-8,23-39,48H2,1-3H3,(H2,88,92)(H2,89,93)(H2,90,94)
• InChIKey: YDAPEANOTBQATQ-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 273.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1451.72
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone?

The IUPAC name of [4-[4-[2-amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone (CID 123327139) is [4-[4-[2-amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone.

What is the SMILES notation for [4-[4-[2-amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone?

The canonical SMILES for [4-[4-[2-amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone is CCc1ncnc(-c2ccc(C(=O)N3CCNCC3)c(F)c2)c1C#Cc1cnc(N)c(C2CCN(C3CCN(C(=O)c4ccc(-c5ncnc(CC)c5C#Cc5cnc(N)c(C6CCCN(C7CCN(C(=O)c8ccc(-c9ncnc(CC)c9C#Cc9ccc(N)nc9)cc8F)CC7)CC6)c5)cc4F)CC3)C2)c1.

What is the InChIKey of [4-[4-[2-amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone?

The InChIKey is YDAPEANOTBQATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H85F3N18O3/c1-4-73-65(16-9-52-12-22-76(88)92-45-52)77(98-49-95-73)56-13-19-62(70(85)42-56)82(106)102-34-25-60(26-35-102)101-31-7-8-55(23-32-101)68-40-53(46-93-80(68)89)10-17-66-74(5-2)96-50-99-78(66)57-14-20-63(71(86)43-57)83(107)103-36-27-61(28-37-103)105-33-24-59(48-105)69-41-54(47-94-81(69)90)11-18-67-75(6-3)97-51-100-79(67)58-15-21-64(72(87)44-58)84(108)104-38-29-91-30-39-104/h12-15,19-22,40-47,49-51,55,59-61,91H,4-8,23-39,48H2,1-3H3,(H2,88,92)(H2,89,93)(H2,90,94).

What are the key properties of [4-[4-[2-amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone?

[4-[4-[2-amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone has a molecular weight of 1451.72 g/mol, XLogP of 10.31, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-amino-5-[2-[4-[4-[4-[3-[2-amino-5-[2-[4-ethyl-6-[3-fluoro-4-(piperazine-1-carbonyl)phenyl]pyrimidin-5-yl]ethynyl]-3-pyridinyl]pyrrolidin-1-yl]piperidine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]azepan-1-yl]piperidin-1-yl]-[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone is sourced from PubChem (CID 123327139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).