N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide

C43H50ClN9O5 — CID 170182168

About N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide

N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide (PubChem CID 170182168) has the molecular formula C43H50ClN9O5 and a molecular weight of 808.38 g/mol. Its IUPAC name is N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide
• PubChem CID: 170182168
• Molecular Formula: C43H50ClN9O5
• Molecular Weight: 808.38 g/mol
• Exact Mass: 807.36
• IUPAC Name: N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide
• SMILES: COc1cc(N2CCC(N(C)C(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1
• InChI: InChI=1S/C43H50ClN9O5/c1-27(54)33-6-4-5-7-35(33)47-41-34(44)25-45-43(50-41)48-36-13-12-32(24-38(36)58-3)53-22-18-31(19-23-53)51(2)40(56)26-52-20-16-29(17-21-52)28-8-10-30(11-9-28)46-37-14-15-39(55)49-42(37)57/h4-13,24-25,29,31,37,46H,14-23,26H2,1-3H3,(H,49,55,57)(H2,45,47,48,50)
• InChIKey: CNTJNQSYPVXLIT-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 161.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.38
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide?

The IUPAC name of N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide (CID 170182168) is N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide.

What is the SMILES notation for N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide?

The canonical SMILES for N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide is COc1cc(N2CCC(N(C)C(=O)CN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1.

What is the InChIKey of N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide?

The InChIKey is CNTJNQSYPVXLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H50ClN9O5/c1-27(54)33-6-4-5-7-35(33)47-41-34(44)25-45-43(50-41)48-36-13-12-32(24-38(36)58-3)53-22-18-31(19-23-53)51(2)40(56)26-52-20-16-29(17-21-52)28-8-10-30(11-9-28)46-37-14-15-39(55)49-42(37)57/h4-13,24-25,29,31,37,46H,14-23,26H2,1-3H3,(H,49,55,57)(H2,45,47,48,50).

What are the key properties of N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide?

N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide has a molecular weight of 808.38 g/mol, XLogP of 6.35, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]-2-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]phenyl]piperidin-1-yl]-N-methylacetamide is sourced from PubChem (CID 170182168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).