3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione

C41H50ClN9O5 — CID 166948066

About 3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione

3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione (PubChem CID 166948066) has the molecular formula C41H50ClN9O5 and a molecular weight of 784.36 g/mol. Its IUPAC name is 3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione
• PubChem CID: 166948066
• Molecular Formula: C41H50ClN9O5
• Molecular Weight: 784.36 g/mol
• Exact Mass: 783.36
• IUPAC Name: 3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione
• SMILES: CNc1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(CCCOc5ccc(OC6CCC(=O)NC6=O)cc5)CC4)CC3)cc2OC)ncc1Cl
• InChI: InChI=1S/C41H50ClN9O5/c1-43-33-6-3-4-7-34(33)45-39-32(42)27-44-41(48-39)46-35-13-8-29(26-37(35)54-2)50-19-16-28(17-20-50)51-23-21-49(22-24-51)18-5-25-55-30-9-11-31(12-10-30)56-36-14-15-38(52)47-40(36)53/h3-4,6-13,26-28,36,43H,5,14-25H2,1-2H3,(H,47,52,53)(H2,44,45,46,48)
• InChIKey: CKJZFGFQYGSZQO-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 145.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.36
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione (CID 166948066) is 3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione is CNc1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCN(CCCOc5ccc(OC6CCC(=O)NC6=O)cc5)CC4)CC3)cc2OC)ncc1Cl.

What is the InChIKey of 3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione?

The InChIKey is CKJZFGFQYGSZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50ClN9O5/c1-43-33-6-3-4-7-34(33)45-39-32(42)27-44-41(48-39)46-35-13-8-29(26-37(35)54-2)50-19-16-28(17-20-50)51-23-21-49(22-24-51)18-5-25-55-30-9-11-31(12-10-30)56-36-14-15-38(52)47-40(36)53/h3-4,6-13,26-28,36,43H,5,14-25H2,1-2H3,(H,47,52,53)(H2,44,45,46,48).

What are the key properties of 3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione?

3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione has a molecular weight of 784.36 g/mol, XLogP of 5.91, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[4-[1-[4-[[5-chloro-4-[2-(methylamino)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]propoxy]phenoxy]piperidine-2,6-dione is sourced from PubChem (CID 166948066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).