2-[[1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]methylsulfanyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide

C49H56ClN10O8PS — CID 163296757

About 2-[[1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]methylsulfanyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide

2-[[1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]methylsulfanyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 163296757) has the molecular formula C49H56ClN10O8PS and a molecular weight of 1011.54 g/mol. Its IUPAC name is 2-[[1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]methylsulfanyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]methylsulfanyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
• PubChem CID: 163296757
• Molecular Formula: C49H56ClN10O8PS
• Molecular Weight: 1011.54 g/mol
• Exact Mass: 1010.34
• IUPAC Name: 2-[[1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]methylsulfanyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
• SMILES: COc1cc(N2CCC(N3CCN(C(=O)CC4(CSCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C49H56ClN10O8PS/c1-68-38-25-31(11-12-34(38)54-48-51-27-33(50)44(56-48)53-35-8-4-5-10-39(35)69(2,3)67)57-19-15-30(16-20-57)58-21-23-59(24-22-58)42(63)26-49(17-18-49)29-70-28-41(62)52-36-9-6-7-32-43(36)47(66)60(46(32)65)37-13-14-40(61)55-45(37)64/h4-12,25,27,30,37H,13-24,26,28-29H2,1-3H3,(H,52,62)(H,55,61,64)(H2,51,53,54,56)
• InChIKey: DDQXPWCEHPAISZ-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 215.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.54
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]methylsulfanyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?

The IUPAC name of 2-[[1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]methylsulfanyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide (CID 163296757) is 2-[[1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]methylsulfanyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide.

What is the SMILES notation for 2-[[1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]methylsulfanyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?

The canonical SMILES for 2-[[1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]methylsulfanyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide is COc1cc(N2CCC(N3CCN(C(=O)CC4(CSCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 2-[[1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]methylsulfanyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?

The InChIKey is DDQXPWCEHPAISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56ClN10O8PS/c1-68-38-25-31(11-12-34(38)54-48-51-27-33(50)44(56-48)53-35-8-4-5-10-39(35)69(2,3)67)57-19-15-30(16-20-57)58-21-23-59(24-22-58)42(63)26-49(17-18-49)29-70-28-41(62)52-36-9-6-7-32-43(36)47(66)60(46(32)65)37-13-14-40(61)55-45(37)64/h4-12,25,27,30,37H,13-24,26,28-29H2,1-3H3,(H,52,62)(H,55,61,64)(H2,51,53,54,56).

What are the key properties of 2-[[1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]methylsulfanyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?

2-[[1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]methylsulfanyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 1011.54 g/mol, XLogP of 5.93, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-2-oxoethyl]cyclopropyl]methylsulfanyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 163296757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).