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

C23H21ClFN7O2 — CID 155184081

IUPAC2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C23H21ClFN7O2/c1-13-9-26-22(28-20-5-6-27-30(20)2)29-21(13)15-7-16-11-32(23(34)31(16)10-15)19(12-33)14-3-4-18(25)17(24)8-14/h3-10,19,33H,11-12H2,1-2H3,(H,26,28,29)/t19-/m1/s1
InChIKeyMESGGMWOOVVIGW-LJQANCHMSA-N
MW481.92 g/mol
LogP4.04
Rot. Bonds6

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

2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 155184081) has the molecular formula C23H21ClFN7O2 and a molecular weight of 481.92 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-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-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID155184081
Molecular FormulaC23H21ClFN7O2
Molecular Weight481.92 g/mol
Exact Mass481.14
IUPAC Name2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C23H21ClFN7O2/c1-13-9-26-22(28-20-5-6-27-30(20)2)29-21(13)15-7-16-11-32(23(34)31(16)10-15)19(12-33)14-3-4-18(25)17(24)8-14/h3-10,19,33H,11-12H2,1-2H3,(H,26,28,29)/t19-/m1/s1
InChIKeyMESGGMWOOVVIGW-LJQANCHMSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-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-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 155184081) is 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-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-chloro-4-fluorophenyl)-2-hydroxyethyl]-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-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1ccc(F)c(Cl)c1)C2.
What is the InChIKey of 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is MESGGMWOOVVIGW-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21ClFN7O2/c1-13-9-26-22(28-20-5-6-27-30(20)2)29-21(13)15-7-16-11-32(23(34)31(16)10-15)19(12-33)14-3-4-18(25)17(24)8-14/h3-10,19,33H,11-12H2,1-2H3,(H,26,28,29)/t19-/m1/s1.
What are the key properties of 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-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-chloro-4-fluorophenyl)-2-hydroxyethyl]-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 155184081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).