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

C31H39FN6O3Si — CID 165104731

IUPAC2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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(Nc5cccn5C)ncc4C)cn3C2=O)c1
InChIInChI=1S/C31H39FN6O3Si/c1-20-16-33-29(34-27-10-9-11-36(27)5)35-28(20)22-13-24-18-38(30(39)37(24)17-22)26(19-41-42(7,8)31(2,3)4)21-12-23(32)15-25(14-21)40-6/h9-17,26H,18-19H2,1-8H3,(H,33,34,35)/t26-/m1/s1
InChIKeyWEEHJKSGDORLOC-AREMUKBSSA-N
MW590.78 g/mol
LogP7.03
Rot. Bonds9

About 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 165104731) has the molecular formula C31H39FN6O3Si and a molecular weight of 590.78 g/mol. Its IUPAC name is 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID165104731
Molecular FormulaC31H39FN6O3Si
Molecular Weight590.78 g/mol
Exact Mass590.28
IUPAC Name2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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(Nc5cccn5C)ncc4C)cn3C2=O)c1
InChIInChI=1S/C31H39FN6O3Si/c1-20-16-33-29(34-27-10-9-11-36(27)5)35-28(20)22-13-24-18-38(30(39)37(24)17-22)26(19-41-42(7,8)31(2,3)4)21-12-23(32)15-25(14-21)40-6/h9-17,26H,18-19H2,1-8H3,(H,33,34,35)/t26-/m1/s1
InChIKeyWEEHJKSGDORLOC-AREMUKBSSA-N
XLogP7.03
TPSA86.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 165104731) is 2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-fluoro-5-methoxyphenyl)ethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-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(Nc5cccn5C)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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is WEEHJKSGDORLOC-AREMUKBSSA-N. The full InChI is InChI=1S/C31H39FN6O3Si/c1-20-16-33-29(34-27-10-9-11-36(27)5)35-28(20)22-13-24-18-38(30(39)37(24)17-22)26(19-41-42(7,8)31(2,3)4)21-12-23(32)15-25(14-21)40-6/h9-17,26H,18-19H2,1-8H3,(H,33,34,35)/t26-/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-[(1-methylpyrrol-2-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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 590.78 g/mol, XLogP of 7.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 165104731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).