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

C48H57ClN10O7S — CID 171094369

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

5-[4-[3-[4-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3-pyridinyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171094369) has the molecular formula C48H57ClN10O7S and a molecular weight of 953.57 g/mol. Its IUPAC name is 5-[4-[3-[4-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3-pyridinyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[3-[4-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3-pyridinyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171094369
• Molecular Formula: C48H57ClN10O7S
• Molecular Weight: 953.57 g/mol
• Exact Mass: 952.38
• IUPAC Name: 5-[4-[3-[4-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3-pyridinyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1nc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)CC1
• InChI: InChI=1S/C48H57ClN10O7S/c1-27(2)66-40-23-35(29(5)51-44(40)55-48-50-24-37(49)43(54-48)52-38-8-6-7-9-41(38)67(64,65)28(3)4)30-14-18-57(19-15-30)33-25-58(26-33)31-16-20-56(21-17-31)32-10-11-34-36(22-32)47(63)59(46(34)62)39-12-13-42(60)53-45(39)61/h6-11,22-24,27-28,30-31,33,39H,12-21,25-26H2,1-5H3,(H,53,60,61)(H2,50,51,52,54,55)
• InChIKey: XMIRFEHZEGFEJX-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 199.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.57
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-[4-[3-[4-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3-pyridinyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171094369) is 5-[4-[3-[4-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3-pyridinyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

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

The canonical SMILES for 5-[4-[3-[4-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3-pyridinyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1nc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C2CN(C3CCN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)C2)CC1.

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

The InChIKey is XMIRFEHZEGFEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H57ClN10O7S/c1-27(2)66-40-23-35(29(5)51-44(40)55-48-50-24-37(49)43(54-48)52-38-8-6-7-9-41(38)67(64,65)28(3)4)30-14-18-57(19-15-30)33-25-58(26-33)31-16-20-56(21-17-31)32-10-11-34-36(22-32)47(63)59(46(34)62)39-12-13-42(60)53-45(39)61/h6-11,22-24,27-28,30-31,33,39H,12-21,25-26H2,1-5H3,(H,53,60,61)(H2,50,51,52,54,55).

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

5-[4-[3-[4-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3-pyridinyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 953.57 g/mol, XLogP of 6.22, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[4-[6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxy-3-pyridinyl]piperidin-1-yl]azetidin-1-yl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171094369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).