2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

C78H96BCl3N16O8Si2 — CID 165012669

IUPAC2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCC1(C)OB(c2cc3n(c2)C(=O)N([C@H](CO[Si](C)(C)C(C)(C)C)c2cccc(Cl)c2)C3)OC1(C)C.Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2.Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO[Si](C)(C)C(C)(C)C)c1cccc(Cl)c1)C2
InChIInChI=1S/C29H36ClN7O2Si.C26H38BClN2O4Si.C23H22ClN7O2/c1-19-15-31-27(33-25-11-12-32-35(25)5)34-26(19)21-14-23-17-37(28(38)36(23)16-21)24(20-9-8-10-22(30)13-20)18-39-40(6,7)29(2,3)4;1-24(2,3)35(8,9)32-17-22(18-11-10-12-20(28)13-18)30-16-21-14-19(15-29(21)23(30)31)27-33-25(4,5)26(6,7)34-27;1-14-10-25-22(27-20-6-7-26-29(20)2)28-21(14)16-9-18-12-31(23(33)30(18)11-16)19(13-32)15-4-3-5-17(24)8-15/h8-16,24H,17-18H2,1-7H3,(H,31,33,34);10-15,22H,16-17H2,1-9H3;3-11,19,32H,12-13H2,1-2H3,(H,25,27,28)/t24-;22-;19-/m111/s1
InChIKeyJYBSUOLBZVFCGY-KZPNJFESSA-N
MW1559.07 g/mol
LogP16.82
Rot. Bonds20

About 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 165012669) has the molecular formula C78H96BCl3N16O8Si2 and a molecular weight of 1559.07 g/mol. Its IUPAC name is 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID165012669
Molecular FormulaC78H96BCl3N16O8Si2
Molecular Weight1559.07 g/mol
Exact Mass1556.63
IUPAC Name2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCC1(C)OB(c2cc3n(c2)C(=O)N([C@H](CO[Si](C)(C)C(C)(C)C)c2cccc(Cl)c2)C3)OC1(C)C.Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2.Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO[Si](C)(C)C(C)(C)C)c1cccc(Cl)c1)C2
InChIInChI=1S/C29H36ClN7O2Si.C26H38BClN2O4Si.C23H22ClN7O2/c1-19-15-31-27(33-25-11-12-32-35(25)5)34-26(19)21-14-23-17-37(28(38)36(23)16-21)24(20-9-8-10-22(30)13-20)18-39-40(6,7)29(2,3)4;1-24(2,3)35(8,9)32-17-22(18-11-10-12-20(28)13-18)30-16-21-14-19(15-29(21)23(30)31)27-33-25(4,5)26(6,7)34-27;1-14-10-25-22(27-20-6-7-26-29(20)2)28-21(14)16-9-18-12-31(23(33)30(18)11-16)19(13-32)15-4-3-5-17(24)8-15/h8-16,24H,17-18H2,1-7H3,(H,31,33,34);10-15,22H,16-17H2,1-9H3;3-11,19,32H,12-13H2,1-2H3,(H,25,27,28)/t24-;22-;19-/m111/s1
InChIKeyJYBSUOLBZVFCGY-KZPNJFESSA-N
XLogP16.82
TPSA244.13 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001559.07
LogP ≤ 516.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 165012669) is 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is CC1(C)OB(c2cc3n(c2)C(=O)N([C@H](CO[Si](C)(C)C(C)(C)C)c2cccc(Cl)c2)C3)OC1(C)C.Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2.Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO[Si](C)(C)C(C)(C)C)c1cccc(Cl)c1)C2.
What is the InChIKey of 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is JYBSUOLBZVFCGY-KZPNJFESSA-N. The full InChI is InChI=1S/C29H36ClN7O2Si.C26H38BClN2O4Si.C23H22ClN7O2/c1-19-15-31-27(33-25-11-12-32-35(25)5)34-26(19)21-14-23-17-37(28(38)36(23)16-21)24(20-9-8-10-22(30)13-20)18-39-40(6,7)29(2,3)4;1-24(2,3)35(8,9)32-17-22(18-11-10-12-20(28)13-18)30-16-21-14-19(15-29(21)23(30)31)27-33-25(4,5)26(6,7)34-27;1-14-10-25-22(27-20-6-7-26-29(20)2)28-21(14)16-9-18-12-31(23(33)30(18)11-16)19(13-32)15-4-3-5-17(24)8-15/h8-16,24H,17-18H2,1-7H3,(H,31,33,34);10-15,22H,16-17H2,1-9H3;3-11,19,32H,12-13H2,1-2H3,(H,25,27,28)/t24-;22-;19-/m111/s1.
What are the key properties of 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 1559.07 g/mol, XLogP of 16.82, 20 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 165012669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).