4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide

C56H57F2N13O3 — CID 123983390

About 4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide

4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide (PubChem CID 123983390) has the molecular formula C56H57F2N13O3 and a molecular weight of 998.16 g/mol. Its IUPAC name is 4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
• PubChem CID: 123983390
• Molecular Formula: C56H57F2N13O3
• Molecular Weight: 998.16 g/mol
• Exact Mass: 997.47
• IUPAC Name: 4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
• SMILES: CCc1ncnc(-c2ccc(C(=O)NCCN3CCCC3=O)c(F)c2)c1C#Cc1cnc(N)c(C2CC(NC(=O)c3ccc(-c4ncnc(CC)c4C#Cc4ccc(N)nc4)cc3F)CN2C2CCN(C)CC2)c1
• InChI: InChI=1S/C56H57F2N13O3/c1-4-47-42(13-8-34-10-17-50(59)62-29-34)52(66-32-64-47)37-12-16-41(46(58)27-37)56(74)68-38-28-49(71(31-38)39-18-22-69(3)23-19-39)44-25-35(30-63-54(44)60)9-14-43-48(5-2)65-33-67-53(43)36-11-15-40(45(57)26-36)55(73)61-20-24-70-21-6-7-51(70)72/h10-12,15-17,25-27,29-30,32-33,38-39,49H,4-7,18-24,28,31H2,1-3H3,(H2,59,62)(H2,60,63)(H,61,73)(H,68,74)
• InChIKey: XZMCDNBLFVXEIJ-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 214.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.16
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide?

The IUPAC name of 4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide (CID 123983390) is 4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide.

What is the SMILES notation for 4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide?

The canonical SMILES for 4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide is CCc1ncnc(-c2ccc(C(=O)NCCN3CCCC3=O)c(F)c2)c1C#Cc1cnc(N)c(C2CC(NC(=O)c3ccc(-c4ncnc(CC)c4C#Cc4ccc(N)nc4)cc3F)CN2C2CCN(C)CC2)c1.

What is the InChIKey of 4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide?

The InChIKey is XZMCDNBLFVXEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57F2N13O3/c1-4-47-42(13-8-34-10-17-50(59)62-29-34)52(66-32-64-47)37-12-16-41(46(58)27-37)56(74)68-38-28-49(71(31-38)39-18-22-69(3)23-19-39)44-25-35(30-63-54(44)60)9-14-43-48(5-2)65-33-67-53(43)36-11-15-40(45(57)26-36)55(73)61-20-24-70-21-6-7-51(70)72/h10-12,15-17,25-27,29-30,32-33,38-39,49H,4-7,18-24,28,31H2,1-3H3,(H2,59,62)(H2,60,63)(H,61,73)(H,68,74).

What are the key properties of 4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide?

4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide has a molecular weight of 998.16 g/mol, XLogP of 5.75, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[6-amino-5-[4-[[4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorobenzoyl]amino]-1-(1-methylpiperidin-4-yl)pyrrolidin-2-yl]-3-pyridinyl]ethynyl]-6-ethylpyrimidin-4-yl]-2-fluoro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide is sourced from PubChem (CID 123983390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).