2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide

C40H45Cl2FN8O4 — CID 142727281

About 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide

2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 142727281) has the molecular formula C40H45Cl2FN8O4 and a molecular weight of 791.76 g/mol. Its IUPAC name is 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide
• PubChem CID: 142727281
• Molecular Formula: C40H45Cl2FN8O4
• Molecular Weight: 791.76 g/mol
• Exact Mass: 790.29
• IUPAC Name: 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide
• SMILES: COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(N2C[C@H](CC(=O)NCc3ccc(Cl)cc3)C[C@H](CC(=O)NCc3ccc(Cl)cc3)C2)n1
• InChI: InChI=1S/C40H45Cl2FN8O4/c1-26(52)49-13-15-50(16-14-49)33-11-12-35(36(20-33)55-2)47-40-46-23-34(43)39(48-40)51-24-29(18-37(53)44-21-27-3-7-31(41)8-4-27)17-30(25-51)19-38(54)45-22-28-5-9-32(42)10-6-28/h3-12,20,23,29-30H,13-19,21-22,24-25H2,1-2H3,(H,44,53)(H,45,54)(H,46,47,48)/t29-,30+
• InChIKey: DJECLWFHQKFMDX-RNPORBBMSA-N
• XLogP: 6.20
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.76
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide?

The IUPAC name of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide (CID 142727281) is 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide.

What is the SMILES notation for 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide?

The canonical SMILES for 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide is COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(N2C[C@H](CC(=O)NCc3ccc(Cl)cc3)C[C@H](CC(=O)NCc3ccc(Cl)cc3)C2)n1.

What is the InChIKey of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide?

The InChIKey is DJECLWFHQKFMDX-RNPORBBMSA-N. The full InChI is InChI=1S/C40H45Cl2FN8O4/c1-26(52)49-13-15-50(16-14-49)33-11-12-35(36(20-33)55-2)47-40-46-23-34(43)39(48-40)51-24-29(18-37(53)44-21-27-3-7-31(41)8-4-27)17-30(25-51)19-38(54)45-22-28-5-9-32(42)10-6-28/h3-12,20,23,29-30H,13-19,21-22,24-25H2,1-2H3,(H,44,53)(H,45,54)(H,46,47,48)/t29-,30+.

What are the key properties of 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide?

2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 791.76 g/mol, XLogP of 6.20, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-1-[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-fluoropyrimidin-4-yl]-5-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidin-3-yl]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 142727281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).