2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

C52H60N14O4Si — CID 164991546

IUPAC2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1cccc([C@@H](CO)N2Cc3cc(-c4ccnc(Nc5ccnn5C)n4)cn3C2=O)c1.Cc1cccc([C@@H](CO[Si](C)(C)C(C)(C)C)N2Cc3cc(-c4ccnc(Nc5ccnn5C)n4)cn3C2=O)c1
InChIInChI=1S/C29H37N7O2Si.C23H23N7O2/c1-20-9-8-10-21(15-20)25(19-38-39(6,7)29(2,3)4)36-18-23-16-22(17-35(23)28(36)37)24-11-13-30-27(32-24)33-26-12-14-31-34(26)5;1-15-4-3-5-16(10-15)20(14-31)30-13-18-11-17(12-29(18)23(30)32)19-6-8-24-22(26-19)27-21-7-9-25-28(21)2/h8-17,25H,18-19H2,1-7H3,(H,30,32,33);3-12,20,31H,13-14H2,1-2H3,(H,24,26,27)/t25-;20-/m11/s1
InChIKeyGXVLNRNORRGZLI-RNNIENLDSA-N
MW973.23 g/mol
LogP9.53
Rot. Bonds14

About 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[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-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 164991546) has the molecular formula C52H60N14O4Si and a molecular weight of 973.23 g/mol. Its IUPAC name is 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[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-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID164991546
Molecular FormulaC52H60N14O4Si
Molecular Weight973.23 g/mol
Exact Mass972.47
IUPAC Name2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1cccc([C@@H](CO)N2Cc3cc(-c4ccnc(Nc5ccnn5C)n4)cn3C2=O)c1.Cc1cccc([C@@H](CO[Si](C)(C)C(C)(C)C)N2Cc3cc(-c4ccnc(Nc5ccnn5C)n4)cn3C2=O)c1
InChIInChI=1S/C29H37N7O2Si.C23H23N7O2/c1-20-9-8-10-21(15-20)25(19-38-39(6,7)29(2,3)4)36-18-23-16-22(17-35(23)28(36)37)24-11-13-30-27(32-24)33-26-12-14-31-34(26)5;1-15-4-3-5-16(10-15)20(14-31)30-13-18-11-17(12-29(18)23(30)32)19-6-8-24-22(26-19)27-21-7-9-25-28(21)2/h8-17,25H,18-19H2,1-7H3,(H,30,32,33);3-12,20,31H,13-14H2,1-2H3,(H,24,26,27)/t25-;20-/m11/s1
InChIKeyGXVLNRNORRGZLI-RNNIENLDSA-N
XLogP9.53
TPSA191.20 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.23
LogP ≤ 59.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one with MolForge

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Related Compounds

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
CID 165039796
6-[5-chloro-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrolo[1,2-c]imidazol-3-one
CID 155184089
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1,3-dihydropyrrolo[1,2-c]imidazol-3-ol
CID 170094878
(3S)-4-hydroxy-2-methyl-3-(3-methylphenyl)-2-[2-[2-[(2-methylpyrazol-3-yl)amino]-4-pyridinyl]-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]butanamide
CID 169281409
2-[(1S)-1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
CID 165039232
(2S)-N-[(2S)-2-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-2-[6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]propanamide
CID 172769838
4-[5-[(3-methylphenyl)methyl]-7-oxa-2,3,12-triazatricyclo[6.3.1.04,12]dodeca-1,3,8,10-tetraen-10-yl]-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 134426115
N-methyl-N-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-2-pyridinyl]-2-phenylacetamide
CID 130204467
4-(2-fluoro-4-pyridinyl)-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 118209477
(2S)-2-(4-chloro-3-fluorophenyl)-2-[5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]benzotriazol-1-yl]ethanol
CID 118219238
4-methyl-N-(2-methylpyrazol-3-yl)pyrimidin-2-amine
CID 145343991
N-(2-methylpyrazol-3-yl)-4-[6-(2-phenylethylamino)-3-pyridinyl]pyrimidin-2-amine
CID 130204452

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[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-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 164991546) is 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[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-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[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-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is Cc1cccc([C@@H](CO)N2Cc3cc(-c4ccnc(Nc5ccnn5C)n4)cn3C2=O)c1.Cc1cccc([C@@H](CO[Si](C)(C)C(C)(C)C)N2Cc3cc(-c4ccnc(Nc5ccnn5C)n4)cn3C2=O)c1.
What is the InChIKey of 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is GXVLNRNORRGZLI-RNNIENLDSA-N. The full InChI is InChI=1S/C29H37N7O2Si.C23H23N7O2/c1-20-9-8-10-21(15-20)25(19-38-39(6,7)29(2,3)4)36-18-23-16-22(17-35(23)28(36)37)24-11-13-30-27(32-24)33-26-12-14-31-34(26)5;1-15-4-3-5-16(10-15)20(14-31)30-13-18-11-17(12-29(18)23(30)32)19-6-8-24-22(26-19)27-21-7-9-25-28(21)2/h8-17,25H,18-19H2,1-7H3,(H,30,32,33);3-12,20,31H,13-14H2,1-2H3,(H,24,26,27)/t25-;20-/m11/s1.
What are the key properties of 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[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-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 973.23 g/mol, XLogP of 9.53, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one;2-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]-6-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 164991546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).