3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione

C₄₁H₄₄ClN₁₁O₅ — CID 170181910

About 3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione

3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione (PubChem CID 170181910) has the molecular formula C₄₁H₄₄ClN₁₁O₅ and a molecular weight of 806.33 g/mol. Its IUPAC name is 3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione
• PubChem CID: 170181910
• Molecular Formula: C₄₁H₄₄ClN₁₁O₅
• Molecular Weight: 806.33 g/mol
• Exact Mass: 805.32
• IUPAC Name: 3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCN(C(=O)CN3CCN(c4ccc5nn(C6CCC(=O)NC6=O)cc5c4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1
• InChI: InChI=1S/C41H44ClN11O5/c1-26(54)30-5-3-4-6-33(30)44-39-31(42)23-43-41(47-39)45-34-10-8-29(22-36(34)58-2)51-17-19-52(20-18-51)38(56)25-49-13-15-50(16-14-49)28-7-9-32-27(21-28)24-53(48-32)35-11-12-37(55)46-40(35)57/h3-10,21-24,35H,11-20,25H2,1-2H3,(H,46,55,57)(H2,43,44,45,47)
• InChIKey: DYPBXQRFVHPPLR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 170.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.33
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione (CID 170181910) is 3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione is COc1cc(N2CCN(C(=O)CN3CCN(c4ccc5nn(C6CCC(=O)NC6=O)cc5c4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1.

What is the InChIKey of 3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione?

The InChIKey is DYPBXQRFVHPPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClN11O5/c1-26(54)30-5-3-4-6-33(30)44-39-31(42)23-43-41(47-39)45-34-10-8-29(22-36(34)58-2)51-17-19-52(20-18-51)38(56)25-49-13-15-50(16-14-49)28-7-9-32-27(21-28)24-53(48-32)35-11-12-37(55)46-40(35)57/h3-10,21-24,35H,11-20,25H2,1-2H3,(H,46,55,57)(H2,43,44,45,47).

What are the key properties of 3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione?

3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione has a molecular weight of 806.33 g/mol, XLogP of 4.63, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[4-[2-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]piperazin-1-yl]indazol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170181910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 170181910 — identifiers, structure, computed properties (public domain)

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