N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide

C49H62ClN9O9S — CID 138991782

About N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide

N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide (PubChem CID 138991782) has the molecular formula C49H62ClN9O9S and a molecular weight of 988.61 g/mol. Its IUPAC name is N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide
• PubChem CID: 138991782
• Molecular Formula: C49H62ClN9O9S
• Molecular Weight: 988.61 g/mol
• Exact Mass: 987.41
• IUPAC Name: N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCOCCOCCNC(=O)CNc2cccc3c2C(=O)N(C2CCCNC2=O)C3=O)CC1
• InChI: InChI=1S/C49H62ClN9O9S/c1-30(2)68-41-27-35(32(5)26-39(41)56-49-54-28-36(50)45(57-49)55-37-11-6-7-14-42(37)69(64,65)31(3)4)33-15-19-58(20-16-33)21-23-67-25-24-66-22-18-51-43(60)29-53-38-12-8-10-34-44(38)48(63)59(47(34)62)40-13-9-17-52-46(40)61/h6-8,10-12,14,26-28,30-31,33,40,53H,9,13,15-25,29H2,1-5H3,(H,51,60)(H,52,61)(H2,54,55,56,57)
• InChIKey: IJAANTOEOXWPKC-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 222.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 22
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	988.61
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide?

The IUPAC name of N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide (CID 138991782) is N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide.

What is the SMILES notation for N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide?

The canonical SMILES for N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCOCCOCCNC(=O)CNc2cccc3c2C(=O)N(C2CCCNC2=O)C3=O)CC1.

What is the InChIKey of N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide?

The InChIKey is IJAANTOEOXWPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62ClN9O9S/c1-30(2)68-41-27-35(32(5)26-39(41)56-49-54-28-36(50)45(57-49)55-37-11-6-7-14-42(37)69(64,65)31(3)4)33-15-19-58(20-16-33)21-23-67-25-24-66-22-18-51-43(60)29-53-38-12-8-10-34-44(38)48(63)59(47(34)62)40-13-9-17-52-46(40)61/h6-8,10-12,14,26-28,30-31,33,40,53H,9,13,15-25,29H2,1-5H3,(H,51,60)(H,52,61)(H2,54,55,56,57).

What are the key properties of N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide?

N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide has a molecular weight of 988.61 g/mol, XLogP of 6.21, 22 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide is sourced from PubChem (CID 138991782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).