3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C42H48BrN9O6 — CID 170182085

About 3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 170182085) has the molecular formula C42H48BrN9O6 and a molecular weight of 854.81 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 170182085
• Molecular Formula: C42H48BrN9O6
• Molecular Weight: 854.81 g/mol
• Exact Mass: 853.29
• IUPAC Name: 3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: COc1ccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)CC4)cc3OC)ncc2Br)c(C(C)=O)c1
• InChI: InChI=1S/C42H48BrN9O6/c1-26(53)32-23-31(57-2)9-11-34(32)46-40-33(43)24-44-42(49-40)47-35-10-8-30(22-37(35)58-3)51-18-20-52(21-19-51)39(55)25-50-16-14-28(15-17-50)27-4-6-29(7-5-27)45-36-12-13-38(54)48-41(36)56/h4-11,22-24,28,36,45H,12-21,25H2,1-3H3,(H,48,54,56)(H2,44,46,47,49)
• InChIKey: TYIVESOCLJNBIG-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 170.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.81
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 170182085) is 3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1ccc(Nc2nc(Nc3ccc(N4CCN(C(=O)CN5CCC(c6ccc(NC7CCC(=O)NC7=O)cc6)CC5)CC4)cc3OC)ncc2Br)c(C(C)=O)c1.

What is the InChIKey of 3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is TYIVESOCLJNBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48BrN9O6/c1-26(53)32-23-31(57-2)9-11-34(32)46-40-33(43)24-44-42(49-40)47-35-10-8-30(22-37(35)58-3)51-18-20-52(21-19-51)39(55)25-50-16-14-28(15-17-50)27-4-6-29(7-5-27)45-36-12-13-38(54)48-41(36)56/h4-11,22-24,28,36,45H,12-21,25H2,1-3H3,(H,48,54,56)(H2,44,46,47,49).

What are the key properties of 3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 854.81 g/mol, XLogP of 5.69, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[4-[4-[[4-(2-acetyl-4-methoxyanilino)-5-bromopyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170182085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).