4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide

C54H56F2N12O2 — CID 123801407

About 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide (PubChem CID 123801407) has the molecular formula C54H56F2N12O2 and a molecular weight of 943.12 g/mol. Its IUPAC name is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide
• PubChem CID: 123801407
• Molecular Formula: C54H56F2N12O2
• Molecular Weight: 943.12 g/mol
• Exact Mass: 942.46
• IUPAC Name: 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide
• SMILES: CCc1ncnc(-c2ccc(C(=O)NC(Nc3ccc(C#Cc4c(CC)ncnc4-c4ccc(C(=O)N(C)CC5CCN(C)CC5)c(F)c4)cn3)C3CCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1
• InChI: InChI=1S/C54H56F2N12O2/c1-6-46-42(14-8-34-10-18-48(57)58-28-34)50(62-32-60-46)37-12-16-40(44(55)26-37)53(69)65-52(39-22-25-67(4)31-39)64-49-19-11-35(29-59-49)9-15-43-47(7-2)61-33-63-51(43)38-13-17-41(45(56)27-38)54(70)68(5)30-36-20-23-66(3)24-21-36/h10-13,16-19,26-29,32-33,36,39,52H,6-7,20-25,30-31H2,1-5H3,(H2,57,58)(H,59,64)(H,65,69)
• InChIKey: GFWBFWKSJJOOSW-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 171.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.12
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide?

The IUPAC name of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide (CID 123801407) is 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide.

What is the SMILES notation for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide?

The canonical SMILES for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide is CCc1ncnc(-c2ccc(C(=O)NC(Nc3ccc(C#Cc4c(CC)ncnc4-c4ccc(C(=O)N(C)CC5CCN(C)CC5)c(F)c4)cn3)C3CCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1.

What is the InChIKey of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide?

The InChIKey is GFWBFWKSJJOOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H56F2N12O2/c1-6-46-42(14-8-34-10-18-48(57)58-28-34)50(62-32-60-46)37-12-16-40(44(55)26-37)53(69)65-52(39-22-25-67(4)31-39)64-49-19-11-35(29-59-49)9-15-43-47(7-2)61-33-63-51(43)38-13-17-41(45(56)27-38)54(70)68(5)30-36-20-23-66(3)24-21-36/h10-13,16-19,26-29,32-33,36,39,52H,6-7,20-25,30-31H2,1-5H3,(H2,57,58)(H,59,64)(H,65,69).

What are the key properties of 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide?

4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide has a molecular weight of 943.12 g/mol, XLogP of 6.71, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-N-[[[5-[2-[4-ethyl-6-[3-fluoro-4-[methyl-[(1-methylpiperidin-4-yl)methyl]carbamoyl]phenyl]pyrimidin-5-yl]ethynyl]-2-pyridinyl]amino]-(1-methylpyrrolidin-3-yl)methyl]-2-fluorobenzamide is sourced from PubChem (CID 123801407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).