4-[2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetyl]-N-[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]ethyl]piperazine-1-carboxamide

C49H46ClFN14O7 — CID 166545607

About 4-[2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetyl]-N-[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]ethyl]piperazine-1-carboxamide

4-[2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetyl]-N-[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]ethyl]piperazine-1-carboxamide (PubChem CID 166545607) has the molecular formula C49H46ClFN14O7 and a molecular weight of 997.45 g/mol. Its IUPAC name is 4-[2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetyl]-N-[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]ethyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetyl]-N-[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]ethyl]piperazine-1-carboxamide
• PubChem CID: 166545607
• Molecular Formula: C49H46ClFN14O7
• Molecular Weight: 997.45 g/mol
• Exact Mass: 996.33
• IUPAC Name: 4-[2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetyl]-N-[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]ethyl]piperazine-1-carboxamide
• SMILES: O=C1CCC(N2C(=O)c3cccc(NCCn4cc(CCNC(=O)N5CCN(C(=O)Cc6ccc(Nc7ncc(F)c(Nc8ccc(C(=O)Nc9ccccc9Cl)cc8)n7)cc6)CC5)nn4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C49H46ClFN14O7/c50-35-5-1-2-6-37(35)57-44(68)30-10-14-31(15-11-30)55-43-36(51)27-54-48(59-43)56-32-12-8-29(9-13-32)26-41(67)62-22-24-63(25-23-62)49(72)53-19-18-33-28-64(61-60-33)21-20-52-38-7-3-4-34-42(38)47(71)65(46(34)70)39-16-17-40(66)58-45(39)69/h1-15,27-28,39,52H,16-26H2,(H,53,72)(H,57,68)(H,58,66,69)(H2,54,55,56,59)
• InChIKey: ROTUYMKGZVBARH-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 257.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.45
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetyl]-N-[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]ethyl]piperazine-1-carboxamide?

The IUPAC name of 4-[2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetyl]-N-[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]ethyl]piperazine-1-carboxamide (CID 166545607) is 4-[2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetyl]-N-[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]ethyl]piperazine-1-carboxamide.

What is the SMILES notation for 4-[2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetyl]-N-[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]ethyl]piperazine-1-carboxamide?

The canonical SMILES for 4-[2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetyl]-N-[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]ethyl]piperazine-1-carboxamide is O=C1CCC(N2C(=O)c3cccc(NCCn4cc(CCNC(=O)N5CCN(C(=O)Cc6ccc(Nc7ncc(F)c(Nc8ccc(C(=O)Nc9ccccc9Cl)cc8)n7)cc6)CC5)nn4)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetyl]-N-[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]ethyl]piperazine-1-carboxamide?

The InChIKey is ROTUYMKGZVBARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46ClFN14O7/c50-35-5-1-2-6-37(35)57-44(68)30-10-14-31(15-11-30)55-43-36(51)27-54-48(59-43)56-32-12-8-29(9-13-32)26-41(67)62-22-24-63(25-23-62)49(72)53-19-18-33-28-64(61-60-33)21-20-52-38-7-3-4-34-42(38)47(71)65(46(34)70)39-16-17-40(66)58-45(39)69/h1-15,27-28,39,52H,16-26H2,(H,53,72)(H,57,68)(H,58,66,69)(H2,54,55,56,59).

What are the key properties of 4-[2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetyl]-N-[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]ethyl]piperazine-1-carboxamide?

4-[2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetyl]-N-[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]ethyl]piperazine-1-carboxamide has a molecular weight of 997.45 g/mol, XLogP of 4.75, 16 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[4-[4-[(2-chlorophenyl)carbamoyl]anilino]-5-fluoropyrimidin-2-yl]amino]phenyl]acetyl]-N-[2-[1-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]triazol-4-yl]ethyl]piperazine-1-carboxamide is sourced from PubChem (CID 166545607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).