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

C30H38FN7O3Si — CID 155702229

IUPAC2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCOc1cc(F)cc([C@@H](CO[Si](C)(C)C(C)(C)C)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1
InChIInChI=1S/C30H38FN7O3Si/c1-19-15-32-28(34-26-9-10-33-36(26)5)35-27(19)21-12-23-17-38(29(39)37(23)16-21)25(18-41-42(7,8)30(2,3)4)20-11-22(31)14-24(13-20)40-6/h9-16,25H,17-18H2,1-8H3,(H,32,34,35)/t25-/m1/s1
InChIKeyCYIICVHSBMPFKO-RUZDIDTESA-N
MW591.76 g/mol
LogP6.43
Rot. Bonds9

About 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)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-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 155702229) has the molecular formula C30H38FN7O3Si and a molecular weight of 591.76 g/mol. Its IUPAC name is 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-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-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID155702229
Molecular FormulaC30H38FN7O3Si
Molecular Weight591.76 g/mol
Exact Mass591.28
IUPAC Name2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCOc1cc(F)cc([C@@H](CO[Si](C)(C)C(C)(C)C)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1
InChIInChI=1S/C30H38FN7O3Si/c1-19-15-32-28(34-26-9-10-33-36(26)5)35-27(19)21-12-23-17-38(29(39)37(23)16-21)25(18-41-42(7,8)30(2,3)4)20-11-22(31)14-24(13-20)40-6/h9-16,25H,17-18H2,1-8H3,(H,32,34,35)/t25-/m1/s1
InChIKeyCYIICVHSBMPFKO-RUZDIDTESA-N
XLogP6.43
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.76
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-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-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 155702229) is 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-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-fluoro-5-methoxyphenyl)ethyl]-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-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is COc1cc(F)cc([C@@H](CO[Si](C)(C)C(C)(C)C)N2Cc3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C2=O)c1.
What is the InChIKey of 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is CYIICVHSBMPFKO-RUZDIDTESA-N. The full InChI is InChI=1S/C30H38FN7O3Si/c1-19-15-32-28(34-26-9-10-33-36(26)5)35-27(19)21-12-23-17-38(29(39)37(23)16-21)25(18-41-42(7,8)30(2,3)4)20-11-22(31)14-24(13-20)40-6/h9-16,25H,17-18H2,1-8H3,(H,32,34,35)/t25-/m1/s1.
What are the key properties of 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)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-fluoro-5-methoxyphenyl)ethyl]-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 591.76 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-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 155702229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).