4-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(trifluoromethyl)phenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C50H62F3N10O5P — CID 167272995

About 4-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(trifluoromethyl)phenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

4-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(trifluoromethyl)phenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 167272995) has the molecular formula C50H62F3N10O5P and a molecular weight of 971.08 g/mol. Its IUPAC name is 4-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(trifluoromethyl)phenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

• Compound Name: 4-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(trifluoromethyl)phenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• PubChem CID: 167272995
• Molecular Formula: C50H62F3N10O5P
• Molecular Weight: 971.08 g/mol
• Exact Mass: 970.46
• IUPAC Name: 4-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(trifluoromethyl)phenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
• SMILES: CCc1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n2)c(C(F)(F)F)cc1N1CCC(N2CCN(CCCCOc3cccc4c3CN(C(C=O)CCC(=O)NC)C4=O)CC2)CC1
• InChI: InChI=1S/C50H62F3N10O5P/c1-5-33-29-41(57-49-58-46-37(17-20-55-46)47(59-49)56-40-12-6-7-14-44(40)69(3,4)67)39(50(51,52)53)30-42(33)62-22-18-34(19-23-62)61-26-24-60(25-27-61)21-8-9-28-68-43-13-10-11-36-38(43)31-63(48(36)66)35(32-64)15-16-45(65)54-2/h6-7,10-14,17,20,29-30,32,34-35H,5,8-9,15-16,18-19,21-28,31H2,1-4H3,(H,54,65)(H3,55,56,57,58,59)
• InChIKey: CDWCEULFOUUHJH-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 168.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.08
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(trifluoromethyl)phenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The IUPAC name of 4-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(trifluoromethyl)phenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 167272995) is 4-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(trifluoromethyl)phenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

What is the SMILES notation for 4-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(trifluoromethyl)phenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The canonical SMILES for 4-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(trifluoromethyl)phenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CCc1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n2)c(C(F)(F)F)cc1N1CCC(N2CCN(CCCCOc3cccc4c3CN(C(C=O)CCC(=O)NC)C4=O)CC2)CC1.

What is the InChIKey of 4-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(trifluoromethyl)phenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

The InChIKey is CDWCEULFOUUHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H62F3N10O5P/c1-5-33-29-41(57-49-58-46-37(17-20-55-46)47(59-49)56-40-12-6-7-14-44(40)69(3,4)67)39(50(51,52)53)30-42(33)62-22-18-34(19-23-62)61-26-24-60(25-27-61)21-8-9-28-68-43-13-10-11-36-38(43)31-63(48(36)66)35(32-64)15-16-45(65)54-2/h6-7,10-14,17,20,29-30,32,34-35H,5,8-9,15-16,18-19,21-28,31H2,1-4H3,(H,54,65)(H3,55,56,57,58,59).

What are the key properties of 4-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(trifluoromethyl)phenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?

4-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(trifluoromethyl)phenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 971.08 g/mol, XLogP of 7.77, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[4-[4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(trifluoromethyl)phenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 167272995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).