3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide

C53H67ClN10O11S — CID 162649491

IUPAC3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCOCCNCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C53H67ClN10O11S/c1-32(2)75-43-30-37(34(5)29-41(43)60-53-57-31-38(54)49(62-53)59-39-10-6-7-12-44(39)76(71,72)33(3)4)35-16-22-63(23-17-35)24-18-45(65)56-21-26-74-28-27-73-25-20-55-19-15-47(67)58-40-11-8-9-36-48(40)52(70)64(51(36)69)42-13-14-46(66)61-50(42)68/h6-12,29-33,35,42,55H,13-28H2,1-5H3,(H,56,65)(H,58,67)(H,61,66,68)(H2,57,59,60,62)
InChIKeyONEASCOZANGQFF-UHFFFAOYSA-N
MW1087.70 g/mol
LogP5.63
Rot. Bonds26

About 3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide

3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide (PubChem CID 162649491) has the molecular formula C53H67ClN10O11S and a molecular weight of 1087.70 g/mol. Its IUPAC name is 3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide.

Molecular Properties

Compound Name3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide
PubChem CID162649491
Molecular FormulaC53H67ClN10O11S
Molecular Weight1087.70 g/mol
Exact Mass1086.44
IUPAC Name3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCOCCNCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C53H67ClN10O11S/c1-32(2)75-43-30-37(34(5)29-41(43)60-53-57-31-38(54)49(62-53)59-39-10-6-7-12-44(39)76(71,72)33(3)4)35-16-22-63(23-17-35)24-18-45(65)56-21-26-74-28-27-73-25-20-55-19-15-47(67)58-40-11-8-9-36-48(40)52(70)64(51(36)69)42-13-14-46(66)61-50(42)68/h6-12,29-33,35,42,55H,13-28H2,1-5H3,(H,56,65)(H,58,67)(H,61,66,68)(H2,57,59,60,62)
InChIKeyONEASCOZANGQFF-UHFFFAOYSA-N
XLogP5.63
TPSA268.69 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds26
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001087.70
LogP ≤ 55.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide?
The IUPAC name of 3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide (CID 162649491) is 3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide.
What is the SMILES notation for 3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide?
The canonical SMILES for 3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCOCCNCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide?
The InChIKey is ONEASCOZANGQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H67ClN10O11S/c1-32(2)75-43-30-37(34(5)29-41(43)60-53-57-31-38(54)49(62-53)59-39-10-6-7-12-44(39)76(71,72)33(3)4)35-16-22-63(23-17-35)24-18-45(65)56-21-26-74-28-27-73-25-20-55-19-15-47(67)58-40-11-8-9-36-48(40)52(70)64(51(36)69)42-13-14-46(66)61-50(42)68/h6-12,29-33,35,42,55H,13-28H2,1-5H3,(H,56,65)(H,58,67)(H,61,66,68)(H2,57,59,60,62).
What are the key properties of 3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide?
3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide has a molecular weight of 1087.70 g/mol, XLogP of 5.63, 26 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]propanoylamino]ethoxy]ethoxy]ethylamino]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide is sourced from PubChem (CID 162649491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).