1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine

C87H106Cl6N20O4S4 — CID 157207961

IUPAC1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine
SMILESC.C.C.C.C[C@@H]1CCNC1.Cc1cc(Cl)nc(C)n1.[2H]c1cc(C)c(CC(=O)c2cnc(N)s2)c(Cl)c1.[2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(Cl)nc(C)n3)s2)c(Cl)c1.[2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(N4CC[C@@H](C)C4)nc(C)n3)s2)c(Cl)c1.[2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(N4CC[C@@H](N)C4)nc(C)n3)s2)c(Cl)c1
InChIInChI=1S/C22H24ClN5OS.C21H23ClN6OS.C17H14Cl2N4OS.C12H11ClN2OS.C6H7ClN2.C5H11N.4CH4/c1-13-7-8-28(12-13)21-10-20(25-15(3)26-21)27-22-24-11-19(30-22)18(29)9-16-14(2)5-4-6-17(16)23;1-12-4-3-5-16(22)15(12)8-17(29)18-10-24-21(30-18)27-19-9-20(26-13(2)25-19)28-7-6-14(23)11-28;1-9-4-3-5-12(18)11(9)6-13(24)14-8-20-17(25-14)23-16-7-15(19)21-10(2)22-16;1-7-3-2-4-9(13)8(7)5-10(16)11-6-15-12(14)17-11;1-4-3-6(7)9-5(2)8-4;1-5-2-3-6-4-5;;;;/h4-6,10-11,13H,7-9,12H2,1-3H3,(H,24,25,26,27);3-5,9-10,14H,6-8,11,23H2,1-2H3,(H,24,25,26,27);3-5,7-8H,6H2,1-2H3,(H,20,21,22,23);2-4,6H,5H2,1H3,(H2,14,15);3H,1-2H3;5-6H,2-4H2,1H3;4*1H4/t13-;14-;;;;5-;;;;/m11...1..../s1/i4D;2*3D;2D;;;;;;
InChIKeyAROGQZTUDSWZIK-LVGQCSIOSA-N
MW1840.95 g/mol
LogP22.17
Rot. Bonds20

About 1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine

1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine (PubChem CID 157207961) has the molecular formula C87H106Cl6N20O4S4 and a molecular weight of 1840.95 g/mol. Its IUPAC name is 1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine
PubChem CID157207961
Molecular FormulaC87H106Cl6N20O4S4
Molecular Weight1840.95 g/mol
Exact Mass1836.60
IUPAC Name1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine
SMILESC.C.C.C.C[C@@H]1CCNC1.Cc1cc(Cl)nc(C)n1.[2H]c1cc(C)c(CC(=O)c2cnc(N)s2)c(Cl)c1.[2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(Cl)nc(C)n3)s2)c(Cl)c1.[2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(N4CC[C@@H](C)C4)nc(C)n3)s2)c(Cl)c1.[2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(N4CC[C@@H](N)C4)nc(C)n3)s2)c(Cl)c1
InChIInChI=1S/C22H24ClN5OS.C21H23ClN6OS.C17H14Cl2N4OS.C12H11ClN2OS.C6H7ClN2.C5H11N.4CH4/c1-13-7-8-28(12-13)21-10-20(25-15(3)26-21)27-22-24-11-19(30-22)18(29)9-16-14(2)5-4-6-17(16)23;1-12-4-3-5-16(22)15(12)8-17(29)18-10-24-21(30-18)27-19-9-20(26-13(2)25-19)28-7-6-14(23)11-28;1-9-4-3-5-12(18)11(9)6-13(24)14-8-20-17(25-14)23-16-7-15(19)21-10(2)22-16;1-7-3-2-4-9(13)8(7)5-10(16)11-6-15-12(14)17-11;1-4-3-6(7)9-5(2)8-4;1-5-2-3-6-4-5;;;;/h4-6,10-11,13H,7-9,12H2,1-3H3,(H,24,25,26,27);3-5,9-10,14H,6-8,11,23H2,1-2H3,(H,24,25,26,27);3-5,7-8H,6H2,1-2H3,(H,20,21,22,23);2-4,6H,5H2,1H3,(H2,14,15);3H,1-2H3;5-6H,2-4H2,1H3;4*1H4/t13-;14-;;;;5-;;;;/m11...1..../s1/i4D;2*3D;2D;;;;;;
InChIKeyAROGQZTUDSWZIK-LVGQCSIOSA-N
XLogP22.17
TPSA329.60 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms121
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001840.95
LogP ≤ 522.17
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Analyze 1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine?
The IUPAC name of 1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine (CID 157207961) is 1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine.
What is the SMILES notation for 1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine?
The canonical SMILES for 1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine is C.C.C.C.C[C@@H]1CCNC1.Cc1cc(Cl)nc(C)n1.[2H]c1cc(C)c(CC(=O)c2cnc(N)s2)c(Cl)c1.[2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(Cl)nc(C)n3)s2)c(Cl)c1.[2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(N4CC[C@@H](C)C4)nc(C)n3)s2)c(Cl)c1.[2H]c1cc(C)c(CC(=O)c2cnc(Nc3cc(N4CC[C@@H](N)C4)nc(C)n3)s2)c(Cl)c1.
What is the InChIKey of 1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine?
The InChIKey is AROGQZTUDSWZIK-LVGQCSIOSA-N. The full InChI is InChI=1S/C22H24ClN5OS.C21H23ClN6OS.C17H14Cl2N4OS.C12H11ClN2OS.C6H7ClN2.C5H11N.4CH4/c1-13-7-8-28(12-13)21-10-20(25-15(3)26-21)27-22-24-11-19(30-22)18(29)9-16-14(2)5-4-6-17(16)23;1-12-4-3-5-16(22)15(12)8-17(29)18-10-24-21(30-18)27-19-9-20(26-13(2)25-19)28-7-6-14(23)11-28;1-9-4-3-5-12(18)11(9)6-13(24)14-8-20-17(25-14)23-16-7-15(19)21-10(2)22-16;1-7-3-2-4-9(13)8(7)5-10(16)11-6-15-12(14)17-11;1-4-3-6(7)9-5(2)8-4;1-5-2-3-6-4-5;;;;/h4-6,10-11,13H,7-9,12H2,1-3H3,(H,24,25,26,27);3-5,9-10,14H,6-8,11,23H2,1-2H3,(H,24,25,26,27);3-5,7-8H,6H2,1-2H3,(H,20,21,22,23);2-4,6H,5H2,1H3,(H2,14,15);3H,1-2H3;5-6H,2-4H2,1H3;4*1H4/t13-;14-;;;;5-;;;;/m11...1..../s1/i4D;2*3D;2D;;;;;;.
What are the key properties of 1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine?
1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine has a molecular weight of 1840.95 g/mol, XLogP of 22.17, 20 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-[(3R)-3-aminopyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;1-(2-amino-1,3-thiazol-5-yl)-2-(2-chloro-4-deuterio-6-methylphenyl)ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethanone;2-(2-chloro-4-deuterio-6-methylphenyl)-1-[2-[[2-methyl-6-[(3R)-3-methylpyrrolidin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazol-5-yl]ethanone;4-chloro-2,6-dimethylpyrimidine;methane;(3R)-3-methylpyrrolidine is sourced from PubChem (CID 157207961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).