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

C23H20ClFN6O2 — CID 164955195

IUPAC2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCn1cccc1Nc1nccc(-c2cc3n(c2)C(=O)N([C@H](CO)c2ccc(F)c(Cl)c2)C3)n1
InChIInChI=1S/C23H20ClFN6O2/c1-29-8-2-3-21(29)28-22-26-7-6-19(27-22)15-9-16-12-31(23(33)30(16)11-15)20(13-32)14-4-5-18(25)17(24)10-14/h2-11,20,32H,12-13H2,1H3,(H,26,27,28)/t20-/m1/s1
InChIKeyAYFVOHZAJXXXKF-HXUWFJFHSA-N
MW466.90 g/mol
LogP4.34
Rot. Bonds6

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

2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 164955195) has the molecular formula C23H20ClFN6O2 and a molecular weight of 466.90 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-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-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID164955195
Molecular FormulaC23H20ClFN6O2
Molecular Weight466.90 g/mol
Exact Mass466.13
IUPAC Name2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESCn1cccc1Nc1nccc(-c2cc3n(c2)C(=O)N([C@H](CO)c2ccc(F)c(Cl)c2)C3)n1
InChIInChI=1S/C23H20ClFN6O2/c1-29-8-2-3-21(29)28-22-26-7-6-19(27-22)15-9-16-12-31(23(33)30(16)11-15)20(13-32)14-4-5-18(25)17(24)10-14/h2-11,20,32H,12-13H2,1H3,(H,26,27,28)/t20-/m1/s1
InChIKeyAYFVOHZAJXXXKF-HXUWFJFHSA-N
XLogP4.34
TPSA88.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.90
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one (CID 164955195) is 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[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-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is Cn1cccc1Nc1nccc(-c2cc3n(c2)C(=O)N([C@H](CO)c2ccc(F)c(Cl)c2)C3)n1.
What is the InChIKey of 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is AYFVOHZAJXXXKF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H20ClFN6O2/c1-29-8-2-3-21(29)28-22-26-7-6-19(27-22)15-9-16-12-31(23(33)30(16)11-15)20(13-32)14-4-5-18(25)17(24)10-14/h2-11,20,32H,12-13H2,1H3,(H,26,27,28)/t20-/m1/s1.
What are the key properties of 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one?
2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 466.90 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-chloro-4-fluorophenyl)-2-hydroxyethyl]-6-[2-[(1-methylpyrrol-2-yl)amino]pyrimidin-4-yl]-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 164955195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).