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

C56H73ClN10O14S — CID 164616337

IUPAC4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-[2-[2-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-1-carboxamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)NCCOCCOCCOCCOCCOCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C56H73ClN10O14S/c1-35(2)81-46-32-40(37(5)31-44(46)63-55-61-33-41(57)51(65-55)62-42-10-6-7-12-47(42)82(74,75)36(3)4)38-15-19-66(20-16-38)56(73)59-18-22-77-24-26-79-28-30-80-29-27-78-25-23-76-21-17-58-49(69)34-60-43-11-8-9-39-50(43)54(72)67(53(39)71)45-13-14-48(68)64-52(45)70/h6-12,31-33,35-36,38,45,60H,13-30,34H2,1-5H3,(H,58,69)(H,59,73)(H,64,68,70)(H2,61,62,63,65)
InChIKeyKDFSJWJXDWRANY-UHFFFAOYSA-N
MW1177.78 g/mol
LogP5.50
Rot. Bonds31

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

4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-[2-[2-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-1-carboxamide (PubChem CID 164616337) has the molecular formula C56H73ClN10O14S and a molecular weight of 1177.78 g/mol. Its IUPAC name is 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-[2-[2-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-[2-[2-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-1-carboxamide
PubChem CID164616337
Molecular FormulaC56H73ClN10O14S
Molecular Weight1177.78 g/mol
Exact Mass1176.47
IUPAC Name4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-[2-[2-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-1-carboxamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)NCCOCCOCCOCCOCCOCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C56H73ClN10O14S/c1-35(2)81-46-32-40(37(5)31-44(46)63-55-61-33-41(57)51(65-55)62-42-10-6-7-12-47(42)82(74,75)36(3)4)38-15-19-66(20-16-38)56(73)59-18-22-77-24-26-79-28-30-80-29-27-78-25-23-76-21-17-58-49(69)34-60-43-11-8-9-39-50(43)54(72)67(53(39)71)45-13-14-48(68)64-52(45)70/h6-12,31-33,35-36,38,45,60H,13-30,34H2,1-5H3,(H,58,69)(H,59,73)(H,64,68,70)(H2,61,62,63,65)
InChIKeyKDFSJWJXDWRANY-UHFFFAOYSA-N
XLogP5.50
TPSA296.38 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001177.78
LogP ≤ 55.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-[2-[2-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-1-carboxamide?
The IUPAC name of 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-[2-[2-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-1-carboxamide (CID 164616337) is 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-[2-[2-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-[2-[2-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-[2-[2-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-1-carboxamide is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)NCCOCCOCCOCCOCCOCCNC(=O)CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-[2-[2-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-1-carboxamide?
The InChIKey is KDFSJWJXDWRANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H73ClN10O14S/c1-35(2)81-46-32-40(37(5)31-44(46)63-55-61-33-41(57)51(65-55)62-42-10-6-7-12-47(42)82(74,75)36(3)4)38-15-19-66(20-16-38)56(73)59-18-22-77-24-26-79-28-30-80-29-27-78-25-23-76-21-17-58-49(69)34-60-43-11-8-9-39-50(43)54(72)67(53(39)71)45-13-14-48(68)64-52(45)70/h6-12,31-33,35-36,38,45,60H,13-30,34H2,1-5H3,(H,58,69)(H,59,73)(H,64,68,70)(H2,61,62,63,65).
What are the key properties of 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-[2-[2-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-1-carboxamide?
4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-[2-[2-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-1-carboxamide has a molecular weight of 1177.78 g/mol, XLogP of 5.50, 31 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-[2-[2-[2-[2-[2-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]piperidine-1-carboxamide is sourced from PubChem (CID 164616337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).