3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione

C45H58ClN8O5P — CID 172541459

About 3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione

3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione (PubChem CID 172541459) has the molecular formula C45H58ClN8O5P and a molecular weight of 857.44 g/mol. Its IUPAC name is 3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione
• PubChem CID: 172541459
• Molecular Formula: C45H58ClN8O5P
• Molecular Weight: 857.44 g/mol
• Exact Mass: 856.40
• IUPAC Name: 3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC2(CCN(CCCCOc3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1
• InChI: InChI=1S/C45H58ClN8O5P/c1-5-31-28-37(50-44-47-30-34(46)42(52-44)49-35-10-6-7-11-40(35)60(3,4)57)39(58-2)29-38(31)54-25-20-45(21-26-54)18-23-53(24-19-45)22-8-9-27-59-33-14-12-32(13-15-33)48-36-16-17-41(55)51-43(36)56/h6-7,10-15,28-30,36,48H,5,8-9,16-27H2,1-4H3,(H,51,55,56)(H2,47,49,50,52)
• InChIKey: XAVWMUPTBOFXMG-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 150.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.44
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione (CID 172541459) is 3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione is CCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC2(CCN(CCCCOc3ccc(NC4CCC(=O)NC4=O)cc3)CC2)CC1.

What is the InChIKey of 3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione?

The InChIKey is XAVWMUPTBOFXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58ClN8O5P/c1-5-31-28-37(50-44-47-30-34(46)42(52-44)49-35-10-6-7-11-40(35)60(3,4)57)39(58-2)29-38(31)54-25-20-45(21-26-54)18-23-53(24-19-45)22-8-9-27-59-33-14-12-32(13-15-33)48-36-16-17-41(55)51-43(36)56/h6-7,10-15,28-30,36,48H,5,8-9,16-27H2,1-4H3,(H,51,55,56)(H2,47,49,50,52).

What are the key properties of 3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione?

3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione has a molecular weight of 857.44 g/mol, XLogP of 8.19, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[3-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]-3,9-diazaspiro[5.5]undecan-9-yl]butoxy]anilino]piperidine-2,6-dione is sourced from PubChem (CID 172541459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).