4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C39H40ClN9O8S — CID 171361397

IUPAC4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1cc(N2CCN(C(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C39H40ClN9O8S/c1-22(2)58(55,56)31-10-5-4-8-27(31)43-35-25(40)20-42-39(46-35)44-26-12-11-23(19-30(26)57-3)47-15-17-48(18-16-47)33(51)21-41-28-9-6-7-24-34(28)38(54)49(37(24)53)29-13-14-32(50)45-36(29)52/h4-12,19-20,22,29,41H,13-18,21H2,1-3H3,(H,45,50,52)(H2,42,43,44,46)
InChIKeyMCCIEZLYIAJGSE-UHFFFAOYSA-N
MW830.32 g/mol
LogP3.97
Rot. Bonds12

About 4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171361397) has the molecular formula C39H40ClN9O8S and a molecular weight of 830.32 g/mol. Its IUPAC name is 4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID171361397
Molecular FormulaC39H40ClN9O8S
Molecular Weight830.32 g/mol
Exact Mass829.24
IUPAC Name4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCOc1cc(N2CCN(C(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C39H40ClN9O8S/c1-22(2)58(55,56)31-10-5-4-8-27(31)43-35-25(40)20-42-39(46-35)44-26-12-11-23(19-30(26)57-3)47-15-17-48(18-16-47)33(51)21-41-28-9-6-7-24-34(28)38(54)49(37(24)53)29-13-14-32(50)45-36(29)52/h4-12,19-20,22,29,41H,13-18,21H2,1-3H3,(H,45,50,52)(H2,42,43,44,46)
InChIKeyMCCIEZLYIAJGSE-UHFFFAOYSA-N
XLogP3.97
TPSA212.34 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.32
LogP ≤ 53.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171361397) is 4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCN(C(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of 4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is MCCIEZLYIAJGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClN9O8S/c1-22(2)58(55,56)31-10-5-4-8-27(31)43-35-25(40)20-42-39(46-35)44-26-12-11-23(19-30(26)57-3)47-15-17-48(18-16-47)33(51)21-41-28-9-6-7-24-34(28)38(54)49(37(24)53)29-13-14-32(50)45-36(29)52/h4-12,19-20,22,29,41H,13-18,21H2,1-3H3,(H,45,50,52)(H2,42,43,44,46).
What are the key properties of 4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 830.32 g/mol, XLogP of 3.97, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]-2-oxoethyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171361397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).