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

C54H69ClN10O12S — CID 162665650

IUPAC3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCOCCOCCNCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C54H69ClN10O12S/c1-33(2)77-44-30-38(35(5)29-42(44)61-54-58-31-39(55)50(63-54)60-40-10-6-7-12-45(40)78(72,73)34(3)4)36-15-20-64(21-16-36)22-17-46(66)57-19-24-75-26-28-76-27-25-74-23-18-56-32-48(68)59-41-11-8-9-37-49(41)53(71)65(52(37)70)43-13-14-47(67)62-51(43)69/h6-12,29-31,33-34,36,43,56H,13-28,32H2,1-5H3,(H,57,66)(H,59,68)(H,62,67,69)(H2,58,60,61,63)
InChIKeyLIOVQOVBTZMJAW-UHFFFAOYSA-N
MW1117.72 g/mol
LogP5.26
Rot. Bonds28

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

3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 162665650) has the molecular formula C54H69ClN10O12S and a molecular weight of 1117.72 g/mol. Its IUPAC name is 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

Compound Name3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide
PubChem CID162665650
Molecular FormulaC54H69ClN10O12S
Molecular Weight1117.72 g/mol
Exact Mass1116.45
IUPAC Name3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCOCCOCCNCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C54H69ClN10O12S/c1-33(2)77-44-30-38(35(5)29-42(44)61-54-58-31-39(55)50(63-54)60-40-10-6-7-12-45(40)78(72,73)34(3)4)36-15-20-64(21-16-36)22-17-46(66)57-19-24-75-26-28-76-27-25-74-23-18-56-32-48(68)59-41-11-8-9-37-49(41)53(71)65(52(37)70)43-13-14-47(67)62-51(43)69/h6-12,29-31,33-34,36,43,56H,13-28,32H2,1-5H3,(H,57,66)(H,59,68)(H,62,67,69)(H2,58,60,61,63)
InChIKeyLIOVQOVBTZMJAW-UHFFFAOYSA-N
XLogP5.26
TPSA277.92 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.72
LogP ≤ 55.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The IUPAC name of 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide (CID 162665650) is 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide.
What is the SMILES notation for 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The canonical SMILES for 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCOCCOCCNCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
The InChIKey is LIOVQOVBTZMJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H69ClN10O12S/c1-33(2)77-44-30-38(35(5)29-42(44)61-54-58-31-39(55)50(63-54)60-40-10-6-7-12-45(40)78(72,73)34(3)4)36-15-20-64(21-16-36)22-17-46(66)57-19-24-75-26-28-76-27-25-74-23-18-56-32-48(68)59-41-11-8-9-37-49(41)53(71)65(52(37)70)43-13-14-47(67)62-51(43)69/h6-12,29-31,33-34,36,43,56H,13-28,32H2,1-5H3,(H,57,66)(H,59,68)(H,62,67,69)(H2,58,60,61,63).
What are the key properties of 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide?
3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 1117.72 g/mol, XLogP of 5.26, 28 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-N-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-2-oxoethyl]amino]ethoxy]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 162665650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).