6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one

C91H111Cl3N18O14S3 — CID 158435096

IUPAC6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one
SMILESCC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCCN(CCO)C1)C2.CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N([C@H]1CCCN(CCO)C1)C2.CC(C)Oc1cc2c3c([nH]c(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)CN(C)CC3
InChIInChI=1S/2C31H39ClN6O5S.C29H33ClN6O4S/c2*1-19(2)43-27-14-21-17-38(22-8-7-11-37(18-22)12-13-39)30(40)23(21)15-26(27)35-31-33-16-24(32)29(36-31)34-25-9-5-6-10-28(25)44(41,42)20(3)4;1-16(2)40-25-13-19-18-10-11-36(5)15-24(18)33-28(37)20(19)12-23(25)34-29-31-14-21(30)27(35-29)32-22-8-6-7-9-26(22)41(38,39)17(3)4/h2*5-6,9-10,14-16,19-20,22,39H,7-8,11-13,17-18H2,1-4H3,(H2,33,34,35,36);6-9,12-14,16-17H,10-11,15H2,1-5H3,(H,33,37)(H2,31,32,34,35)/t22-;;/m0../s1
InChIKeyHCCYPOCABWXIGH-IKXQUJFKSA-N
MW1883.56 g/mol
LogP15.41
Rot. Bonds30

About 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one

6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one (PubChem CID 158435096) has the molecular formula C91H111Cl3N18O14S3 and a molecular weight of 1883.56 g/mol. Its IUPAC name is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one.

Molecular Properties

Compound Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one
PubChem CID158435096
Molecular FormulaC91H111Cl3N18O14S3
Molecular Weight1883.56 g/mol
Exact Mass1880.68
IUPAC Name6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one
SMILESCC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCCN(CCO)C1)C2.CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N([C@H]1CCCN(CCO)C1)C2.CC(C)Oc1cc2c3c([nH]c(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)CN(C)CC3
InChIInChI=1S/2C31H39ClN6O5S.C29H33ClN6O4S/c2*1-19(2)43-27-14-21-17-38(22-8-7-11-37(18-22)12-13-39)30(40)23(21)15-26(27)35-31-33-16-24(32)29(36-31)34-25-9-5-6-10-28(25)44(41,42)20(3)4;1-16(2)40-25-13-19-18-10-11-36(5)15-24(18)33-28(37)20(19)12-23(25)34-29-31-14-21(30)27(35-29)32-22-8-6-7-9-26(22)41(38,39)17(3)4/h2*5-6,9-10,14-16,19-20,22,39H,7-8,11-13,17-18H2,1-4H3,(H2,33,34,35,36);6-9,12-14,16-17H,10-11,15H2,1-5H3,(H,33,37)(H2,31,32,34,35)/t22-;;/m0../s1
InChIKeyHCCYPOCABWXIGH-IKXQUJFKSA-N
XLogP15.41
TPSA403.29 Ų
H-Bond Donors9
H-Bond Acceptors29
Rotatable Bonds30
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001883.56
LogP ≤ 515.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1029

Analyze 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-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 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one?
The IUPAC name of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one (CID 158435096) is 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one.
What is the SMILES notation for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one?
The canonical SMILES for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one is CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N(C1CCCN(CCO)C1)C2.CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N([C@H]1CCCN(CCO)C1)C2.CC(C)Oc1cc2c3c([nH]c(=O)c2cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1)CN(C)CC3.
What is the InChIKey of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one?
The InChIKey is HCCYPOCABWXIGH-IKXQUJFKSA-N. The full InChI is InChI=1S/2C31H39ClN6O5S.C29H33ClN6O4S/c2*1-19(2)43-27-14-21-17-38(22-8-7-11-37(18-22)12-13-39)30(40)23(21)15-26(27)35-31-33-16-24(32)29(36-31)34-25-9-5-6-10-28(25)44(41,42)20(3)4;1-16(2)40-25-13-19-18-10-11-36(5)15-24(18)33-28(37)20(19)12-23(25)34-29-31-14-21(30)27(35-29)32-22-8-6-7-9-26(22)41(38,39)17(3)4/h2*5-6,9-10,14-16,19-20,22,39H,7-8,11-13,17-18H2,1-4H3,(H2,33,34,35,36);6-9,12-14,16-17H,10-11,15H2,1-5H3,(H,33,37)(H2,31,32,34,35)/t22-;;/m0../s1.
What are the key properties of 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one?
6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one has a molecular weight of 1883.56 g/mol, XLogP of 15.41, 30 rotatable bonds, 9 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[(3S)-1-(2-hydroxyethyl)piperidin-3-yl]-5-propan-2-yloxy-3H-isoindol-1-one;8-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methyl-9-propan-2-yloxy-1,2,4,5-tetrahydrobenzo[c][1,7]naphthyridin-6-one is sourced from PubChem (CID 158435096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).