6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

C23H19Cl2FN6O2 — CID 46229850

IUPAC6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H19Cl2FN6O2/c24-17-12-19-21(33)29-13-15(32(19)20(17)25)10-14-2-3-18(26)16(11-14)22(34)30-6-8-31(9-7-30)23-27-4-1-5-28-23/h1-5,11-13H,6-10H2,(H,29,33)
InChIKeyCFGURPLVDZLPKX-UHFFFAOYSA-N
MW501.35 g/mol
LogP3.42
Rot. Bonds4

About 6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 46229850) has the molecular formula C23H19Cl2FN6O2 and a molecular weight of 501.35 g/mol. Its IUPAC name is 6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID46229850
Molecular FormulaC23H19Cl2FN6O2
Molecular Weight501.35 g/mol
Exact Mass500.09
IUPAC Name6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESO=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C23H19Cl2FN6O2/c24-17-12-19-21(33)29-13-15(32(19)20(17)25)10-14-2-3-18(26)16(11-14)22(34)30-6-8-31(9-7-30)23-27-4-1-5-28-23/h1-5,11-13H,6-10H2,(H,29,33)
InChIKeyCFGURPLVDZLPKX-UHFFFAOYSA-N
XLogP3.42
TPSA86.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.35
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 46229850) is 6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n23)ccc1F)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is CFGURPLVDZLPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FN6O2/c24-17-12-19-21(33)29-13-15(32(19)20(17)25)10-14-2-3-18(26)16(11-14)22(34)30-6-8-31(9-7-30)23-27-4-1-5-28-23/h1-5,11-13H,6-10H2,(H,29,33).
What are the key properties of 6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 501.35 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-4-[[4-fluoro-3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl]methyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 46229850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).