3-[4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]anilino]piperidine-2,6-dione

C43H54ClN10O4P — CID 171094328

About 3-[4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]anilino]piperidine-2,6-dione

3-[4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]anilino]piperidine-2,6-dione (PubChem CID 171094328) has the molecular formula C43H54ClN10O4P and a molecular weight of 841.40 g/mol. Its IUPAC name is 3-[4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]anilino]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]anilino]piperidine-2,6-dione
• PubChem CID: 171094328
• Molecular Formula: C43H54ClN10O4P
• Molecular Weight: 841.40 g/mol
• Exact Mass: 840.38
• IUPAC Name: 3-[4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]anilino]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(N3CCN(CC4CN(c5ccc(NC6CCC(=O)NC6=O)cc5)C4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C43H54ClN10O4P/c1-58-38-24-33(12-13-35(38)48-43-45-25-34(44)41(50-43)47-36-6-4-5-7-39(36)59(2,3)57)52-18-16-32(17-19-52)53-22-20-51(21-23-53)26-29-27-54(28-29)31-10-8-30(9-11-31)46-37-14-15-40(55)49-42(37)56/h4-13,24-25,29,32,37,46H,14-23,26-28H2,1-3H3,(H,49,55,56)(H2,45,47,48,50)
• InChIKey: SUUPCEVGVPJUJW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 147.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.40
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]anilino]piperidine-2,6-dione?

The IUPAC name of 3-[4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]anilino]piperidine-2,6-dione (CID 171094328) is 3-[4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]anilino]piperidine-2,6-dione.

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

The canonical SMILES for 3-[4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]anilino]piperidine-2,6-dione is COc1cc(N2CCC(N3CCN(CC4CN(c5ccc(NC6CCC(=O)NC6=O)cc5)C4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

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

The InChIKey is SUUPCEVGVPJUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54ClN10O4P/c1-58-38-24-33(12-13-35(38)48-43-45-25-34(44)41(50-43)47-36-6-4-5-7-39(36)59(2,3)57)52-18-16-32(17-19-52)53-22-20-51(21-23-53)26-29-27-54(28-29)31-10-8-30(9-11-31)46-37-14-15-40(55)49-42(37)56/h4-13,24-25,29,32,37,46H,14-23,26-28H2,1-3H3,(H,49,55,56)(H2,45,47,48,50).

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

3-[4-[3-[[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]anilino]piperidine-2,6-dione has a molecular weight of 841.40 g/mol, XLogP of 5.81, 13 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-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]azetidin-1-yl]anilino]piperidine-2,6-dione is sourced from PubChem (CID 171094328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).