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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one

C96H123Cl2N19O14S3 — CID 161050999

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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-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(C1CCCN(CCO)C1)C2.CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N([C@H]1C[C@@H](C(N)=O)N(C)C1)C2.Cc1cnc(Nc2cc3c(cc2OC(C)C)CN(C2CC(C)(C)N(C)C(C)(C)C2)C3=O)nc1Nc1ccccc1S(=O)(=O)C(C)C
InChIInChI=1S/C35H48N6O4S.C31H39ClN6O5S.C30H36ClN7O5S/c1-21(2)45-29-15-24-20-41(25-17-34(6,7)40(10)35(8,9)18-25)32(42)26(24)16-28(29)38-33-36-19-23(5)31(39-33)37-27-13-11-12-14-30(27)46(43,44)22(3)4;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)43-25-10-18-14-38(19-11-24(27(32)39)37(5)15-19)29(40)20(18)12-23(25)35-30-33-13-21(31)28(36-30)34-22-8-6-7-9-26(22)44(41,42)17(3)4/h11-16,19,21-22,25H,17-18,20H2,1-10H3,(H2,36,37,38,39);5-6,9-10,14-16,19-20,22,39H,7-8,11-13,17-18H2,1-4H3,(H2,33,34,35,36);6-10,12-13,16-17,19,24H,11,14-15H2,1-5H3,(H2,32,39)(H2,33,34,35,36)/t;;19-,24-/m..0/s1
InChIKeyUCDDUBHVOVMKGK-TYSKFVPHSA-N
MW1934.27 g/mol
LogP15.95
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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one (PubChem CID 161050999) has the molecular formula C96H123Cl2N19O14S3 and a molecular weight of 1934.27 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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one
PubChem CID161050999
Molecular FormulaC96H123Cl2N19O14S3
Molecular Weight1934.27 g/mol
Exact Mass1931.80
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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-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(C1CCCN(CCO)C1)C2.CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N([C@H]1C[C@@H](C(N)=O)N(C)C1)C2.Cc1cnc(Nc2cc3c(cc2OC(C)C)CN(C2CC(C)(C)N(C)C(C)(C)C2)C3=O)nc1Nc1ccccc1S(=O)(=O)C(C)C
InChIInChI=1S/C35H48N6O4S.C31H39ClN6O5S.C30H36ClN7O5S/c1-21(2)45-29-15-24-20-41(25-17-34(6,7)40(10)35(8,9)18-25)32(42)26(24)16-28(29)38-33-36-19-23(5)31(39-33)37-27-13-11-12-14-30(27)46(43,44)22(3)4;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)43-25-10-18-14-38(19-11-24(27(32)39)37(5)15-19)29(40)20(18)12-23(25)35-30-33-13-21(31)28(36-30)34-22-8-6-7-9-26(22)44(41,42)17(3)4/h11-16,19,21-22,25H,17-18,20H2,1-10H3,(H2,36,37,38,39);5-6,9-10,14-16,19-20,22,39H,7-8,11-13,17-18H2,1-4H3,(H2,33,34,35,36);6-10,12-13,16-17,19,24H,11,14-15H2,1-5H3,(H2,32,39)(H2,33,34,35,36)/t;;19-,24-/m..0/s1
InChIKeyUCDDUBHVOVMKGK-TYSKFVPHSA-N
XLogP15.95
TPSA413.60 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds30
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001934.27
LogP ≤ 515.95
H-Bond Donors ≤ 58
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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one with MolForge

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Related Compounds

5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]-6-propan-2-yloxy-3H-isoindol-1-one
CID 46221315
ethyl 5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindole-2-carboxylate
CID 59764426
2-[7-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-8-methoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanol
CID 122186949
5-[[4-[1-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-4-yl]piperazin-1-yl]methyl]-6-fluoro-2-piperidin-3-yl-3H-isoindol-1-one
CID 175906478
6-[[5-(iodomethyl)-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-2-pyrrolidin-3-yl-3H-isoindol-1-one
CID 89349452
2-(azetidin-3-ylmethyl)-6-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-5-propan-2-yloxy-3H-isoindol-1-one
CID 59764515
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-4-propan-2-yloxy-2-(pyrrolidin-1-ylmethyl)benzamide
CID 59764514
3-[6-[4-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171094279
6-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-6-oxohexanamide
CID 166735114
5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N,2-dimethyl-4-propan-2-yloxybenzamide
CID 25160678
tert-butyl 3-[[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]methyl]azetidine-1-carboxylate
CID 171094046
3-[6-[3-[3-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]azetidin-1-yl]azetidin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 171094376

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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one (CID 161050999) 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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-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(C1CCCN(CCO)C1)C2.CC(C)Oc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C(=O)N([C@H]1C[C@@H](C(N)=O)N(C)C1)C2.Cc1cnc(Nc2cc3c(cc2OC(C)C)CN(C2CC(C)(C)N(C)C(C)(C)C2)C3=O)nc1Nc1ccccc1S(=O)(=O)C(C)C.
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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one?
The InChIKey is UCDDUBHVOVMKGK-TYSKFVPHSA-N. The full InChI is InChI=1S/C35H48N6O4S.C31H39ClN6O5S.C30H36ClN7O5S/c1-21(2)45-29-15-24-20-41(25-17-34(6,7)40(10)35(8,9)18-25)32(42)26(24)16-28(29)38-33-36-19-23(5)31(39-33)37-27-13-11-12-14-30(27)46(43,44)22(3)4;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)43-25-10-18-14-38(19-11-24(27(32)39)37(5)15-19)29(40)20(18)12-23(25)35-30-33-13-21(31)28(36-30)34-22-8-6-7-9-26(22)44(41,42)17(3)4/h11-16,19,21-22,25H,17-18,20H2,1-10H3,(H2,36,37,38,39);5-6,9-10,14-16,19-20,22,39H,7-8,11-13,17-18H2,1-4H3,(H2,33,34,35,36);6-10,12-13,16-17,19,24H,11,14-15H2,1-5H3,(H2,32,39)(H2,33,34,35,36)/t;;19-,24-/m..0/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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one has a molecular weight of 1934.27 g/mol, XLogP of 15.95, 30 rotatable bonds, 8 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;(2S,4S)-4-[5-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-oxo-6-propan-2-yloxy-1H-isoindol-2-yl]-1-methylpyrrolidine-2-carboxamide;6-[[5-methyl-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-5-propan-2-yloxy-3H-isoindol-1-one is sourced from PubChem (CID 161050999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).