9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one

C25H30ClFN6O4S — CID 177151915

IUPAC9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one
SMILESCc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCN(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)CC3)cn2c(=O)c1C
InChIInChI=1S/C25H30ClFN6O4S/c1-15-12-32(13-16(2)37-15)38(35,36)31-9-7-30(8-10-31)22-14-33-24(28-18(4)17(3)25(33)34)23(29-22)20-6-5-19(26)11-21(20)27/h5-6,11,14-16H,7-10,12-13H2,1-4H3/t15-,16+
InChIKeyLYKPWSAFDQWBNI-IYBDPMFKSA-N
MW565.07 g/mol
LogP2.64
Rot. Bonds4

About 9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one

9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one (PubChem CID 177151915) has the molecular formula C25H30ClFN6O4S and a molecular weight of 565.07 g/mol. Its IUPAC name is 9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one
PubChem CID177151915
Molecular FormulaC25H30ClFN6O4S
Molecular Weight565.07 g/mol
Exact Mass564.17
IUPAC Name9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one
SMILESCc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCN(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)CC3)cn2c(=O)c1C
InChIInChI=1S/C25H30ClFN6O4S/c1-15-12-32(13-16(2)37-15)38(35,36)31-9-7-30(8-10-31)22-14-33-24(28-18(4)17(3)25(33)34)23(29-22)20-6-5-19(26)11-21(20)27/h5-6,11,14-16H,7-10,12-13H2,1-4H3/t15-,16+
InChIKeyLYKPWSAFDQWBNI-IYBDPMFKSA-N
XLogP2.64
TPSA100.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.07
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one (CID 177151915) is 9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one is Cc1nc2c(-c3ccc(Cl)cc3F)nc(N3CCN(S(=O)(=O)N4C[C@@H](C)O[C@@H](C)C4)CC3)cn2c(=O)c1C.
What is the InChIKey of 9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one?
The InChIKey is LYKPWSAFDQWBNI-IYBDPMFKSA-N. The full InChI is InChI=1S/C25H30ClFN6O4S/c1-15-12-32(13-16(2)37-15)38(35,36)31-9-7-30(8-10-31)22-14-33-24(28-18(4)17(3)25(33)34)23(29-22)20-6-5-19(26)11-21(20)27/h5-6,11,14-16H,7-10,12-13H2,1-4H3/t15-,16+.
What are the key properties of 9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one?
9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one has a molecular weight of 565.07 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-chloro-2-fluorophenyl)-7-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]-2,3-dimethylpyrazino[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 177151915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).