4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide

C55H68ClF2N11O6 — CID 155298508

IUPAC4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide
SMILESCOCCOc1ccc(Nc2ncc(F)c(N3CCC[C@@H](NC(=O)c4ccc(C(C)(C)CCOCCO/C(C)=C/C=C(\C)Nc5ncc(F)c(N6CCC[C@@H](NC(=O)CNc7cccc(Cl)c7)C6)n5)cc4)C3)n2)cc1
InChIInChI=1S/C55H68ClF2N11O6/c1-37(62-53-60-32-47(57)50(66-53)68-24-7-11-44(35-68)63-49(70)34-59-43-10-6-9-41(56)31-43)13-14-38(2)74-30-28-73-26-23-55(3,4)40-17-15-39(16-18-40)52(71)64-45-12-8-25-69(36-45)51-48(58)33-61-54(67-51)65-42-19-21-46(22-20-42)75-29-27-72-5/h6,9-10,13-22,31-33,44-45,59H,7-8,11-12,23-30,34-36H2,1-5H3,(H,63,70)(H,64,71)(H,60,62,66)(H,61,65,67)/b37-13+,38-14+/t44-,45-/m1/s1
InChIKeyIQJHEQIBENRQSU-RUJHEBCOSA-N
MW1052.67 g/mol
LogP9.18
Rot. Bonds25

About 4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide

4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide (PubChem CID 155298508) has the molecular formula C55H68ClF2N11O6 and a molecular weight of 1052.67 g/mol. Its IUPAC name is 4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide.

Molecular Properties

Compound Name4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide
PubChem CID155298508
Molecular FormulaC55H68ClF2N11O6
Molecular Weight1052.67 g/mol
Exact Mass1051.50
IUPAC Name4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide
SMILESCOCCOc1ccc(Nc2ncc(F)c(N3CCC[C@@H](NC(=O)c4ccc(C(C)(C)CCOCCO/C(C)=C/C=C(\C)Nc5ncc(F)c(N6CCC[C@@H](NC(=O)CNc7cccc(Cl)c7)C6)n5)cc4)C3)n2)cc1
InChIInChI=1S/C55H68ClF2N11O6/c1-37(62-53-60-32-47(57)50(66-53)68-24-7-11-44(35-68)63-49(70)34-59-43-10-6-9-41(56)31-43)13-14-38(2)74-30-28-73-26-23-55(3,4)40-17-15-39(16-18-40)52(71)64-45-12-8-25-69(36-45)51-48(58)33-61-54(67-51)65-42-19-21-46(22-20-42)75-29-27-72-5/h6,9-10,13-22,31-33,44-45,59H,7-8,11-12,23-30,34-36H2,1-5H3,(H,63,70)(H,64,71)(H,60,62,66)(H,61,65,67)/b37-13+,38-14+/t44-,45-/m1/s1
InChIKeyIQJHEQIBENRQSU-RUJHEBCOSA-N
XLogP9.18
TPSA189.25 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.67
LogP ≤ 59.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide?
The IUPAC name of 4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide (CID 155298508) is 4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide.
What is the SMILES notation for 4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide?
The canonical SMILES for 4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide is COCCOc1ccc(Nc2ncc(F)c(N3CCC[C@@H](NC(=O)c4ccc(C(C)(C)CCOCCO/C(C)=C/C=C(\C)Nc5ncc(F)c(N6CCC[C@@H](NC(=O)CNc7cccc(Cl)c7)C6)n5)cc4)C3)n2)cc1.
What is the InChIKey of 4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide?
The InChIKey is IQJHEQIBENRQSU-RUJHEBCOSA-N. The full InChI is InChI=1S/C55H68ClF2N11O6/c1-37(62-53-60-32-47(57)50(66-53)68-24-7-11-44(35-68)63-49(70)34-59-43-10-6-9-41(56)31-43)13-14-38(2)74-30-28-73-26-23-55(3,4)40-17-15-39(16-18-40)52(71)64-45-12-8-25-69(36-45)51-48(58)33-61-54(67-51)65-42-19-21-46(22-20-42)75-29-27-72-5/h6,9-10,13-22,31-33,44-45,59H,7-8,11-12,23-30,34-36H2,1-5H3,(H,63,70)(H,64,71)(H,60,62,66)(H,61,65,67)/b37-13+,38-14+/t44-,45-/m1/s1.
What are the key properties of 4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide?
4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide has a molecular weight of 1052.67 g/mol, XLogP of 9.18, 25 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2E,4E)-5-[[4-[(3R)-3-[[2-(3-chloroanilino)acetyl]amino]piperidin-1-yl]-5-fluoropyrimidin-2-yl]amino]hexa-2,4-dien-2-yl]oxyethoxy]-2-methylbutan-2-yl]-N-[(3R)-1-[5-fluoro-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]piperidin-3-yl]benzamide is sourced from PubChem (CID 155298508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).