3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione

C47H58ClN10O5P — CID 175824699

About 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 175824699) has the molecular formula C47H58ClN10O5P and a molecular weight of 909.47 g/mol. Its IUPAC name is 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 175824699
• Molecular Formula: C47H58ClN10O5P
• Molecular Weight: 909.47 g/mol
• Exact Mass: 908.40
• IUPAC Name: 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(N3CCN(CCCCN(C)c4cccc5c4CN(C4CCC(=O)NC4=O)C5=C=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C47H58ClN10O5P/c1-54(39-12-9-10-34-35(39)30-58(41(34)31-59)40-16-17-44(60)52-46(40)61)20-7-8-21-55-24-26-57(27-25-55)32-18-22-56(23-19-32)33-14-15-37(42(28-33)63-2)51-47-49-29-36(48)45(53-47)50-38-11-5-6-13-43(38)64(3,4)62/h5-6,9-15,28-29,32,40H,7-8,16-27,30H2,1-4H3,(H,52,60,61)(H2,49,50,51,53)
• InChIKey: GGRFKCJZYWOLMU-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 155.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	909.47
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', '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-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 175824699) is 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC(N3CCN(CCCCN(C)c4cccc5c4CN(C4CCC(=O)NC4=O)C5=C=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is GGRFKCJZYWOLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58ClN10O5P/c1-54(39-12-9-10-34-35(39)30-58(41(34)31-59)40-16-17-44(60)52-46(40)61)20-7-8-21-55-24-26-57(27-25-55)32-18-22-56(23-19-32)33-14-15-37(42(28-33)63-2)51-47-49-29-36(48)45(53-47)50-38-11-5-6-13-43(38)64(3,4)62/h5-6,9-15,28-29,32,40H,7-8,16-27,30H2,1-4H3,(H,52,60,61)(H2,49,50,51,53).

What are the key properties of 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 909.47 g/mol, XLogP of 6.17, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butyl-methylamino]-3-(oxomethylidene)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 175824699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).