5-[2-[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H58ClN9O7S — CID 171093988

About 5-[2-[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[2-[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171093988) has the molecular formula C48H58ClN9O7S and a molecular weight of 940.57 g/mol. Its IUPAC name is 5-[2-[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[2-[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171093988
• Molecular Formula: C48H58ClN9O7S
• Molecular Weight: 940.57 g/mol
• Exact Mass: 939.39
• IUPAC Name: 5-[2-[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CCN(CCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C48H58ClN9O7S/c1-28(2)65-41-26-35(30(5)24-39(41)53-48-51-27-37(49)44(55-48)52-38-8-6-7-9-42(38)66(63,64)29(3)4)31-14-21-57(22-15-31)33-16-19-56(20-17-33)23-18-50-32-10-11-34-36(25-32)47(62)58(46(34)61)40-12-13-43(59)54-45(40)60/h6-11,24-29,31,33,40,50H,12-23H2,1-5H3,(H,54,59,60)(H2,51,52,53,55)
• InChIKey: RDTSXTMSUWITEC-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 195.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.57
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[2-[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171093988) is 5-[2-[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[2-[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[2-[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CCN(CCNc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

What is the InChIKey of 5-[2-[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is RDTSXTMSUWITEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58ClN9O7S/c1-28(2)65-41-26-35(30(5)24-39(41)53-48-51-27-37(49)44(55-48)52-38-8-6-7-9-42(38)66(63,64)29(3)4)31-14-21-57(22-15-31)33-16-19-56(20-17-33)23-18-50-32-10-11-34-36(25-32)47(62)58(46(34)61)40-12-13-43(59)54-45(40)60/h6-11,24-29,31,33,40,50H,12-23H2,1-5H3,(H,54,59,60)(H2,51,52,53,55).

What are the key properties of 5-[2-[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[2-[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 940.57 g/mol, XLogP of 7.05, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]piperidin-1-yl]ethylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171093988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).