3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

C41H46ClN9O5 — CID 170182110

About 3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione

3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (PubChem CID 170182110) has the molecular formula C41H46ClN9O5 and a molecular weight of 780.33 g/mol. Its IUPAC name is 3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• PubChem CID: 170182110
• Molecular Formula: C41H46ClN9O5
• Molecular Weight: 780.33 g/mol
• Exact Mass: 779.33
• IUPAC Name: 3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(N2CCN(CCN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)C(=O)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1
• InChI: InChI=1S/C41H46ClN9O5/c1-26(52)31-5-3-4-6-33(31)45-39-32(42)24-43-41(48-39)46-34-12-11-30(23-36(34)56-2)51-22-21-50(38(54)25-51)20-19-49-17-15-28(16-18-49)27-7-9-29(10-8-27)44-35-13-14-37(53)47-40(35)55/h3-12,23-24,28,35,44H,13-22,25H2,1-2H3,(H,47,53,55)(H2,43,45,46,48)
• InChIKey: DASLQLNFILQBQL-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 161.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	780.33
LogP ≤ 5	5.57
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 3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione (CID 170182110) is 3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is COc1cc(N2CCN(CCN3CCC(c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)C(=O)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1.

What is the InChIKey of 3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

The InChIKey is DASLQLNFILQBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46ClN9O5/c1-26(52)31-5-3-4-6-33(31)45-39-32(42)24-43-41(48-39)46-34-12-11-30(23-36(34)56-2)51-22-21-50(38(54)25-51)20-19-49-17-15-28(16-18-49)27-7-9-29(10-8-27)44-35-13-14-37(53)47-40(35)55/h3-12,23-24,28,35,44H,13-22,25H2,1-2H3,(H,47,53,55)(H2,43,45,46,48).

What are the key properties of 3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione?

3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione has a molecular weight of 780.33 g/mol, XLogP of 5.57, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[1-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]-2-oxopiperazin-1-yl]ethyl]piperidin-4-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170182110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).