3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C47H57ClN9O7P — CID 167274157

About 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167274157) has the molecular formula C47H57ClN9O7P and a molecular weight of 926.46 g/mol. Its IUPAC name is 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]butoxy]-3-oxo-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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167274157
• Molecular Formula: C47H57ClN9O7P
• Molecular Weight: 926.46 g/mol
• Exact Mass: 925.38
• IUPAC Name: 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCCCOc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C(=O)C2)CC1
• InChI: InChI=1S/C47H57ClN9O7P/c1-5-30-25-36(51-47-49-27-34(48)44(53-47)50-35-12-6-7-14-41(35)65(3,4)62)40(63-2)26-38(30)54-20-17-31(18-21-54)56-23-22-55(43(59)29-56)19-8-9-24-64-39-13-10-11-32-33(39)28-57(46(32)61)37-15-16-42(58)52-45(37)60/h6-7,10-14,25-27,31,37H,5,8-9,15-24,28-29H2,1-4H3,(H,52,58,60)(H2,49,50,51,53)
• InChIKey: JNHAGQMHYSUSMT-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 178.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.46
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]butoxy]-3-oxo-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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167274157) is 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]butoxy]-3-oxo-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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]butoxy]-3-oxo-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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCCCOc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)C(=O)C2)CC1.

What is the InChIKey of 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is JNHAGQMHYSUSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H57ClN9O7P/c1-5-30-25-36(51-47-49-27-34(48)44(53-47)50-35-12-6-7-14-41(35)65(3,4)62)40(63-2)26-38(30)54-20-17-31(18-21-54)56-23-22-55(43(59)29-56)19-8-9-24-64-39-13-10-11-32-33(39)28-57(46(32)61)37-15-16-42(58)52-45(37)60/h6-7,10-14,25-27,31,37H,5,8-9,15-24,28-29H2,1-4H3,(H,52,58,60)(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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 926.46 g/mol, XLogP of 6.17, 16 rotatable bonds, 3 hydrogen bond donors, and 13 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]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-oxopiperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167274157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).