8-[2-aminoethyl-[1-[5-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethylphenyl]piperidin-4-yl]amino]-2-[7-(4-methoxybut-1-ynyl)-3-oxo-1H-isoindol-2-yl]octanal

C48H61Cl2N8O4P — CID 167273454

About 8-[2-aminoethyl-[1-[5-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethylphenyl]piperidin-4-yl]amino]-2-[7-(4-methoxybut-1-ynyl)-3-oxo-1H-isoindol-2-yl]octanal

8-[2-aminoethyl-[1-[5-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethylphenyl]piperidin-4-yl]amino]-2-[7-(4-methoxybut-1-ynyl)-3-oxo-1H-isoindol-2-yl]octanal (PubChem CID 167273454) has the molecular formula C48H61Cl2N8O4P and a molecular weight of 915.95 g/mol. Its IUPAC name is 8-[2-aminoethyl-[1-[5-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethylphenyl]piperidin-4-yl]amino]-2-[7-(4-methoxybut-1-ynyl)-3-oxo-1H-isoindol-2-yl]octanal.

Molecular Properties

• Compound Name: 8-[2-aminoethyl-[1-[5-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethylphenyl]piperidin-4-yl]amino]-2-[7-(4-methoxybut-1-ynyl)-3-oxo-1H-isoindol-2-yl]octanal
• PubChem CID: 167273454
• Molecular Formula: C48H61Cl2N8O4P
• Molecular Weight: 915.95 g/mol
• Exact Mass: 914.39
• IUPAC Name: 8-[2-aminoethyl-[1-[5-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethylphenyl]piperidin-4-yl]amino]-2-[7-(4-methoxybut-1-ynyl)-3-oxo-1H-isoindol-2-yl]octanal
• SMILES: CCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(Cl)cc1N1CCC(N(CCN)CCCCCCC(C=O)N2Cc3c(C#CCCOC)cccc3C2=O)CC1
• InChI: InChI=1S/C48H61Cl2N8O4P/c1-5-34-29-43(54-48-52-31-41(50)46(55-48)53-42-19-9-10-20-45(42)63(3,4)61)40(49)30-44(34)57-25-21-36(22-26-57)56(27-23-51)24-12-7-6-8-17-37(33-59)58-32-39-35(15-11-13-28-62-2)16-14-18-38(39)47(58)60/h9-10,14,16,18-20,29-31,33,36-37H,5-8,12-13,17,21-28,32,51H2,1-4H3,(H2,52,53,54,55)
• InChIKey: WIZGFXQBQCURQU-UHFFFAOYSA-N
• XLogP: 8.87
• TPSA: 146.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.95
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-aminoethyl-[1-[5-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethylphenyl]piperidin-4-yl]amino]-2-[7-(4-methoxybut-1-ynyl)-3-oxo-1H-isoindol-2-yl]octanal?

The IUPAC name of 8-[2-aminoethyl-[1-[5-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethylphenyl]piperidin-4-yl]amino]-2-[7-(4-methoxybut-1-ynyl)-3-oxo-1H-isoindol-2-yl]octanal (CID 167273454) is 8-[2-aminoethyl-[1-[5-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethylphenyl]piperidin-4-yl]amino]-2-[7-(4-methoxybut-1-ynyl)-3-oxo-1H-isoindol-2-yl]octanal.

What is the SMILES notation for 8-[2-aminoethyl-[1-[5-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethylphenyl]piperidin-4-yl]amino]-2-[7-(4-methoxybut-1-ynyl)-3-oxo-1H-isoindol-2-yl]octanal?

The canonical SMILES for 8-[2-aminoethyl-[1-[5-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethylphenyl]piperidin-4-yl]amino]-2-[7-(4-methoxybut-1-ynyl)-3-oxo-1H-isoindol-2-yl]octanal is CCc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(Cl)cc1N1CCC(N(CCN)CCCCCCC(C=O)N2Cc3c(C#CCCOC)cccc3C2=O)CC1.

What is the InChIKey of 8-[2-aminoethyl-[1-[5-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethylphenyl]piperidin-4-yl]amino]-2-[7-(4-methoxybut-1-ynyl)-3-oxo-1H-isoindol-2-yl]octanal?

The InChIKey is WIZGFXQBQCURQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61Cl2N8O4P/c1-5-34-29-43(54-48-52-31-41(50)46(55-48)53-42-19-9-10-20-45(42)63(3,4)61)40(49)30-44(34)57-25-21-36(22-26-57)56(27-23-51)24-12-7-6-8-17-37(33-59)58-32-39-35(15-11-13-28-62-2)16-14-18-38(39)47(58)60/h9-10,14,16,18-20,29-31,33,36-37H,5-8,12-13,17,21-28,32,51H2,1-4H3,(H2,52,53,54,55).

What are the key properties of 8-[2-aminoethyl-[1-[5-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethylphenyl]piperidin-4-yl]amino]-2-[7-(4-methoxybut-1-ynyl)-3-oxo-1H-isoindol-2-yl]octanal?

8-[2-aminoethyl-[1-[5-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethylphenyl]piperidin-4-yl]amino]-2-[7-(4-methoxybut-1-ynyl)-3-oxo-1H-isoindol-2-yl]octanal has a molecular weight of 915.95 g/mol, XLogP of 8.87, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-aminoethyl-[1-[5-chloro-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethylphenyl]piperidin-4-yl]amino]-2-[7-(4-methoxybut-1-ynyl)-3-oxo-1H-isoindol-2-yl]octanal is sourced from PubChem (CID 167273454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).