2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

C23H21ClFN7O2 — CID 166634139

IUPAC2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1cnc(Nc2ccnn2C)nc1-c1cn2c(c1F)CN([C@H](CO)c1cccc(Cl)c1)C2=O
InChIInChI=1S/C23H21ClFN7O2/c1-13-9-26-22(28-19-6-7-27-30(19)2)29-21(13)16-10-31-17(20(16)25)11-32(23(31)34)18(12-33)14-4-3-5-15(24)8-14/h3-10,18,33H,11-12H2,1-2H3,(H,26,28,29)/t18-/m1/s1
InChIKeySCDBGVMBLOZVQW-GOSISDBHSA-N
MW481.92 g/mol
LogP4.04
Rot. Bonds6

About 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 166634139) has the molecular formula C23H21ClFN7O2 and a molecular weight of 481.92 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-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)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID166634139
Molecular FormulaC23H21ClFN7O2
Molecular Weight481.92 g/mol
Exact Mass481.14
IUPAC Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1cnc(Nc2ccnn2C)nc1-c1cn2c(c1F)CN([C@H](CO)c1cccc(Cl)c1)C2=O
InChIInChI=1S/C23H21ClFN7O2/c1-13-9-26-22(28-19-6-7-27-30(19)2)29-21(13)16-10-31-17(20(16)25)11-32(23(31)34)18(12-33)14-4-3-5-15(24)8-14/h3-10,18,33H,11-12H2,1-2H3,(H,26,28,29)/t18-/m1/s1
InChIKeySCDBGVMBLOZVQW-GOSISDBHSA-N
XLogP4.04
TPSA101.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.92
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-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)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-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)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 166634139) is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-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)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-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)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is Cc1cnc(Nc2ccnn2C)nc1-c1cn2c(c1F)CN([C@H](CO)c1cccc(Cl)c1)C2=O.
What is the InChIKey of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is SCDBGVMBLOZVQW-GOSISDBHSA-N. The full InChI is InChI=1S/C23H21ClFN7O2/c1-13-9-26-22(28-19-6-7-27-30(19)2)29-21(13)16-10-31-17(20(16)25)11-32(23(31)34)18(12-33)14-4-3-5-15(24)8-14/h3-10,18,33H,11-12H2,1-2H3,(H,26,28,29)/t18-/m1/s1.
What are the key properties of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-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 481.92 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-7-fluoro-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 166634139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).