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

C49H60FN10O6P — CID 167274192

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

3-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167274192) has the molecular formula C49H60FN10O6P and a molecular weight of 935.05 g/mol. Its IUPAC name is 3-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 167274192
• Molecular Formula: C49H60FN10O6P
• Molecular Weight: 935.05 g/mol
• Exact Mass: 934.44
• IUPAC Name: 3-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n2)c(OC)cc1N1CCC(N2CCN(CCCCOc3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C49H60FN10O6P/c1-5-31-26-38(53-49-55-45-34(14-17-51-45)46(56-49)52-37-10-6-7-11-43(37)67(3,4)64)42(65-2)29-40(31)59-19-15-33(16-20-59)58-23-21-57(22-24-58)18-8-9-25-66-41-28-32(50)27-35-36(41)30-60(48(35)63)39-12-13-44(61)54-47(39)62/h6-7,10-11,14,17,26-29,33,39H,5,8-9,12-13,15-16,18-25,30H2,1-4H3,(H,54,61,62)(H3,51,52,53,55,56)
• InChIKey: HQXOKBSNXWUFKE-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 177.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.05
LogP ≤ 5	6.61
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': '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-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167274192) is 3-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCc1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n2)c(OC)cc1N1CCC(N2CCN(CCCCOc3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

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

The InChIKey is HQXOKBSNXWUFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H60FN10O6P/c1-5-31-26-38(53-49-55-45-34(14-17-51-45)46(56-49)52-37-10-6-7-11-43(37)67(3,4)64)42(65-2)29-40(31)59-19-15-33(16-20-59)58-23-21-57(22-24-58)18-8-9-25-66-41-28-32(50)27-35-36(41)30-60(48(35)63)39-12-13-44(61)54-47(39)62/h6-7,10-11,14,17,26-29,33,39H,5,8-9,12-13,15-16,18-25,30H2,1-4H3,(H,54,61,62)(H3,51,52,53,55,56).

What are the key properties of 3-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

3-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 935.05 g/mol, XLogP of 6.61, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-5-fluoro-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167274192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).