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

C37H45ClN10O3 — CID 166947599

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

3-[4-[2-[2-[[1-[4-[[4-(2-aminoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]anilino]piperidine-2,6-dione (PubChem CID 166947599) has the molecular formula C37H45ClN10O3 and a molecular weight of 713.29 g/mol. Its IUPAC name is 3-[4-[2-[2-[[1-[4-[[4-(2-aminoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[2-[2-[[1-[4-[[4-(2-aminoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]anilino]piperidine-2,6-dione
• PubChem CID: 166947599
• Molecular Formula: C37H45ClN10O3
• Molecular Weight: 713.29 g/mol
• Exact Mass: 712.34
• IUPAC Name: 3-[4-[2-[2-[[1-[4-[[4-(2-aminoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(NCCNCCc3ccc(NC4CCC(=O)NC4=O)cc3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N)n1
• InChI: InChI=1S/C37H45ClN10O3/c1-51-33-22-27(10-11-31(33)45-37-42-23-28(38)35(47-37)44-30-5-3-2-4-29(30)39)48-20-15-25(16-21-48)41-19-18-40-17-14-24-6-8-26(9-7-24)43-32-12-13-34(49)46-36(32)50/h2-11,22-23,25,32,40-41,43H,12-21,39H2,1H3,(H,46,49,50)(H2,42,44,45,47)
• InChIKey: ZUDHTIWBXYHPJW-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 170.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	713.29
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-[[1-[4-[[4-(2-aminoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[2-[2-[[1-[4-[[4-(2-aminoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]anilino]piperidine-2,6-dione (CID 166947599) is 3-[4-[2-[2-[[1-[4-[[4-(2-aminoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[2-[2-[[1-[4-[[4-(2-aminoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]anilino]piperidine-2,6-dione is COc1cc(N2CCC(NCCNCCc3ccc(NC4CCC(=O)NC4=O)cc3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2N)n1.

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

The InChIKey is ZUDHTIWBXYHPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClN10O3/c1-51-33-22-27(10-11-31(33)45-37-42-23-28(38)35(47-37)44-30-5-3-2-4-29(30)39)48-20-15-25(16-21-48)41-19-18-40-17-14-24-6-8-26(9-7-24)43-32-12-13-34(49)46-36(32)50/h2-11,22-23,25,32,40-41,43H,12-21,39H2,1H3,(H,46,49,50)(H2,42,44,45,47).

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

3-[4-[2-[2-[[1-[4-[[4-(2-aminoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]anilino]piperidine-2,6-dione has a molecular weight of 713.29 g/mol, XLogP of 4.82, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-[[1-[4-[[4-(2-aminoanilino)-5-chloropyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]amino]ethylamino]ethyl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 166947599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).