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

C45H53ClN9O6PS — CID 153351399

About 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutyl]sulfanyl-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]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 153351399) has the molecular formula C45H53ClN9O6PS and a molecular weight of 914.47 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]-4-oxobutyl]sulfanyl-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]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 153351399
• Molecular Formula: C45H53ClN9O6PS
• Molecular Weight: 914.47 g/mol
• Exact Mass: 913.33
• 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]-4-oxobutyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
• SMILES: COc1cc(N2CCC(N3CCN(C(=O)CCCSc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C45H53ClN9O6PS/c1-61-37-26-30(13-14-34(37)49-45-47-27-33(46)42(51-45)48-35-9-4-5-10-38(35)62(2,3)60)52-19-17-29(18-20-52)53-21-23-54(24-22-53)41(57)12-7-25-63-39-11-6-8-31-32(39)28-55(44(31)59)36-15-16-40(56)50-43(36)58/h4-6,8-11,13-14,26-27,29,36H,7,12,15-25,28H2,1-3H3,(H,50,56,58)(H2,47,48,49,51)
• InChIKey: MMZBAWIVLGXGEB-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 169.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.47
LogP ≤ 5	6.32
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]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutyl]sulfanyl-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]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 153351399) is 3-[7-[4-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutyl]sulfanyl-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]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutyl]sulfanyl-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]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is COc1cc(N2CCC(N3CCN(C(=O)CCCSc4cccc5c4CN(C4CCC(=O)NC4=O)C5=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]-4-oxobutyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?

The InChIKey is MMZBAWIVLGXGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H53ClN9O6PS/c1-61-37-26-30(13-14-34(37)49-45-47-27-33(46)42(51-45)48-35-9-4-5-10-38(35)62(2,3)60)52-19-17-29(18-20-52)53-21-23-54(24-22-53)41(57)12-7-25-63-39-11-6-8-31-32(39)28-55(44(31)59)36-15-16-40(56)50-43(36)58/h4-6,8-11,13-14,26-27,29,36H,7,12,15-25,28H2,1-3H3,(H,50,56,58)(H2,47,48,49,51).

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]-4-oxobutyl]sulfanyl-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]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 914.47 g/mol, XLogP of 6.32, 14 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]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-4-oxobutyl]sulfanyl-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 153351399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).