2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

C25H25FN6O3 — CID 164959558

IUPAC2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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)N2Cc3cc(-c4nc(Nc5cccn5C)ncc4C)cn3C2=O)c1
InChIInChI=1S/C25H25FN6O3/c1-15-11-27-24(28-22-5-4-6-30(22)2)29-23(15)17-8-19-13-32(25(34)31(19)12-17)21(14-33)16-7-18(26)10-20(9-16)35-3/h4-12,21,33H,13-14H2,1-3H3,(H,27,28,29)/t21-/m1/s1
InChIKeyHMOBYYSDXOALGD-OAQYLSRUSA-N
MW476.51 g/mol
LogP4.00
Rot. Bonds7

About 2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 164959558) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is 2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID164959558
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC Name2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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)N2Cc3cc(-c4nc(Nc5cccn5C)ncc4C)cn3C2=O)c1
InChIInChI=1S/C25H25FN6O3/c1-15-11-27-24(28-22-5-4-6-30(22)2)29-23(15)17-8-19-13-32(25(34)31(19)12-17)21(14-33)16-7-18(26)10-20(9-16)35-3/h4-12,21,33H,13-14H2,1-3H3,(H,27,28,29)/t21-/m1/s1
InChIKeyHMOBYYSDXOALGD-OAQYLSRUSA-N
XLogP4.00
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-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)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 164959558) is 2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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)N2Cc3cc(-c4nc(Nc5cccn5C)ncc4C)cn3C2=O)c1.
What is the InChIKey of 2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is HMOBYYSDXOALGD-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-15-11-27-24(28-22-5-4-6-30(22)2)29-23(15)17-8-19-13-32(25(34)31(19)12-17)21(14-33)16-7-18(26)10-20(9-16)35-3/h4-12,21,33H,13-14H2,1-3H3,(H,27,28,29)/t21-/m1/s1.
What are the key properties of 2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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 476.51 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]-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 164959558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).