5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one

C88H104Cl3N19O14S3 — CID 158026257

IUPAC5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one
SMILESCC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCN(C)CC1)C2=O.CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCNCC1)C2.CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CN[C@H](C(N)=O)C1)C2
InChIInChI=1S/C30H35ClN6O5S.C29H34ClN7O5S.C29H35ClN6O4S/c1-17(2)42-25-15-21-20(28(38)37(29(21)39)19-10-12-36(5)13-11-19)14-24(25)34-30-32-16-22(31)27(35-30)33-23-8-6-7-9-26(23)43(40,41)18(3)4;1-15(2)42-24-9-17-14-37(18-10-23(26(31)38)32-12-18)28(39)19(17)11-22(24)35-29-33-13-20(30)27(36-29)34-21-7-5-6-8-25(21)43(40,41)16(3)4;1-17(2)40-25-13-19-16-36(20-9-11-31-12-10-20)28(37)21(19)14-24(25)34-29-32-15-22(30)27(35-29)33-23-7-5-6-8-26(23)41(38,39)18(3)4/h6-9,14-19H,10-13H2,1-5H3,(H2,32,33,34,35);5-9,11,13,15-16,18,23,32H,10,12,14H2,1-4H3,(H2,31,38)(H2,33,34,35,36);5-8,13-15,17-18,20,31H,9-12,16H2,1-4H3,(H2,32,33,34,35)/t;18?,23-;/m.0./s1
InChIKeyFGQJAYVEWKJEGT-CNZUAUHASA-N
MW1854.48 g/mol
LogP14.33
Rot. Bonds28

About 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one (PubChem CID 158026257) has the molecular formula C88H104Cl3N19O14S3 and a molecular weight of 1854.48 g/mol. Its IUPAC name is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one
PubChem CID158026257
Molecular FormulaC88H104Cl3N19O14S3
Molecular Weight1854.48 g/mol
Exact Mass1851.62
IUPAC Name5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one
SMILESCC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCN(C)CC1)C2=O.CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCNCC1)C2.CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CN[C@H](C(N)=O)C1)C2
InChIInChI=1S/C30H35ClN6O5S.C29H34ClN7O5S.C29H35ClN6O4S/c1-17(2)42-25-15-21-20(28(38)37(29(21)39)19-10-12-36(5)13-11-19)14-24(25)34-30-32-16-22(31)27(35-30)33-23-8-6-7-9-26(23)43(40,41)18(3)4;1-15(2)42-24-9-17-14-37(18-10-23(26(31)38)32-12-18)28(39)19(17)11-22(24)35-29-33-13-20(30)27(36-29)34-21-7-5-6-8-25(21)43(40,41)16(3)4;1-17(2)40-25-13-19-16-36(20-9-11-31-12-10-20)28(37)21(19)14-24(25)34-29-32-15-22(30)27(35-29)33-23-7-5-6-8-26(23)41(38,39)18(3)4/h6-9,14-19H,10-13H2,1-5H3,(H2,32,33,34,35);5-9,11,13,15-16,18,23,32H,10,12,14H2,1-4H3,(H2,31,38)(H2,33,34,35,36);5-8,13-15,17-18,20,31H,9-12,16H2,1-4H3,(H2,32,33,34,35)/t;18?,23-;/m.0./s1
InChIKeyFGQJAYVEWKJEGT-CNZUAUHASA-N
XLogP14.33
TPSA428.02 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds28
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001854.48
LogP ≤ 514.33
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one with MolForge

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Related Compounds

2-(4-(4-((5-Chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-5-isopropoxy-2-methylphenyl)piperidin-1-yl)-N-(2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)ethyl)acetamide
CID 137628668
N-(2-(2-(2-(4-(4-((5-chloro-4-((2-(isopropylsulfonyl)phenyl)amino)pyrimidin-2-yl)amino)-5-isopropoxy-2-methylphenyl)piperidin-1-yl)ethoxy)ethoxy)ethyl)-2-((2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindolin-4-yl)amino)acetamide
CID 138108958
CID 137628669
CID 137628669
2-[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-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]acetamide
CID 138683056
2-[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-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 138683058
CID 168265663
CID 168265663
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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]propanamide
CID 162647071
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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxymethyl]propanamide
CID 162651158
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
4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]-N-[2-[[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]acetyl]amino]ethyl]piperidine-1-carboxamide
CID 164621048
CID 138991782
CID 138991782
6-[[5-chloro-4-(2-cyclobutylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-[2-(dimethylamino)acetyl]piperidin-4-yl]-5-propan-2-yloxy-3H-isoindol-1-one
CID 44236796

Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one?
The IUPAC name of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one (CID 158026257) is 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one.
What is the SMILES notation for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one?
The canonical SMILES for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one is CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCN(C)CC1)C2=O.CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCNCC1)C2.CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CN[C@H](C(N)=O)C1)C2.
What is the InChIKey of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one?
The InChIKey is FGQJAYVEWKJEGT-CNZUAUHASA-N. The full InChI is InChI=1S/C30H35ClN6O5S.C29H34ClN7O5S.C29H35ClN6O4S/c1-17(2)42-25-15-21-20(28(38)37(29(21)39)19-10-12-36(5)13-11-19)14-24(25)34-30-32-16-22(31)27(35-30)33-23-8-6-7-9-26(23)43(40,41)18(3)4;1-15(2)42-24-9-17-14-37(18-10-23(26(31)38)32-12-18)28(39)19(17)11-22(24)35-29-33-13-20(30)27(36-29)34-21-7-5-6-8-25(21)43(40,41)16(3)4;1-17(2)40-25-13-19-16-36(20-9-11-31-12-10-20)28(37)21(19)14-24(25)34-29-32-15-22(30)27(35-29)33-23-7-5-6-8-26(23)41(38,39)18(3)4/h6-9,14-19H,10-13H2,1-5H3,(H2,32,33,34,35);5-9,11,13,15-16,18,23,32H,10,12,14H2,1-4H3,(H2,31,38)(H2,33,34,35,36);5-8,13-15,17-18,20,31H,9-12,16H2,1-4H3,(H2,32,33,34,35)/t;18?,23-;/m.0./s1.
What are the key properties of 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one?
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one has a molecular weight of 1854.48 g/mol, XLogP of 14.33, 28 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1-methylpiperidin-4-yl)-6-propan-2-yloxyisoindole-1,3-dione;(2S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]pyrrolidine-2-carboxamide;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-piperidin-4-yl-5-propan-2-yloxy-3H-isoindol-1-one is sourced from PubChem (CID 158026257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).