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

C41H44ClN9O6 — CID 170182058

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

3-[4-[4-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]piperidine-2,6-dione (PubChem CID 170182058) has the molecular formula C41H44ClN9O6 and a molecular weight of 794.31 g/mol. Its IUPAC name is 3-[4-[4-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]piperidine-2,6-dione
• PubChem CID: 170182058
• Molecular Formula: C41H44ClN9O6
• Molecular Weight: 794.31 g/mol
• Exact Mass: 793.31
• IUPAC Name: 3-[4-[4-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1
• InChI: InChI=1S/C41H44ClN9O6/c1-25(52)30-5-3-4-6-32(30)45-37-31(42)24-43-41(48-37)46-33-12-11-29(23-35(33)57-2)49-19-21-51(22-20-49)40(56)27-15-17-50(18-16-27)39(55)26-7-9-28(10-8-26)44-34-13-14-36(53)47-38(34)54/h3-12,23-24,27,34,44H,13-22H2,1-2H3,(H,47,53,54)(H2,43,45,46,48)
• InChIKey: LOWUZJZIDJFRTN-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 178.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.31
LogP ≤ 5	5.25
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-[4-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]piperidine-2,6-dione (CID 170182058) is 3-[4-[4-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[4-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]piperidine-2,6-dione is COc1cc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(NC5CCC(=O)NC5=O)cc4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(C)=O)n1.

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

The InChIKey is LOWUZJZIDJFRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44ClN9O6/c1-25(52)30-5-3-4-6-32(30)45-37-31(42)24-43-41(48-37)46-33-12-11-29(23-35(33)57-2)49-19-21-51(22-20-49)40(56)27-15-17-50(18-16-27)39(55)26-7-9-28(10-8-26)44-34-13-14-36(53)47-38(34)54/h3-12,23-24,27,34,44H,13-22H2,1-2H3,(H,47,53,54)(H2,43,45,46,48).

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

3-[4-[4-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]piperidine-2,6-dione has a molecular weight of 794.31 g/mol, XLogP of 5.25, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[4-[[4-(2-acetylanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperazine-1-carbonyl]piperidine-1-carbonyl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 170182058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).