3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

C22H27ClFN5O2 — CID 122340900

IUPAC3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1nc(N2CCOCC2)cc(N2CCN(C(=O)CCc3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C22H27ClFN5O2/c1-16-25-20(15-21(26-16)28-10-12-31-13-11-28)27-6-8-29(9-7-27)22(30)5-3-17-2-4-19(24)18(23)14-17/h2,4,14-15H,3,5-13H2,1H3
InChIKeyMAPOGIRQDFAIOC-UHFFFAOYSA-N
MW447.94 g/mol
LogP2.70
Rot. Bonds5

About 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one

3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 122340900) has the molecular formula C22H27ClFN5O2 and a molecular weight of 447.94 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID122340900
Molecular FormulaC22H27ClFN5O2
Molecular Weight447.94 g/mol
Exact Mass447.18
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1nc(N2CCOCC2)cc(N2CCN(C(=O)CCc3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C22H27ClFN5O2/c1-16-25-20(15-21(26-16)28-10-12-31-13-11-28)27-6-8-29(9-7-27)22(30)5-3-17-2-4-19(24)18(23)14-17/h2,4,14-15H,3,5-13H2,1H3
InChIKeyMAPOGIRQDFAIOC-UHFFFAOYSA-N
XLogP2.70
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]propan-1-one
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3-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylpropan-1-one
CID 139029147
3-(3-chloro-4-fluorophenyl)-N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]propanamide
CID 122294239
3-(3-chloro-4-fluorophenyl)-N-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)methyl]propanamide
CID 122319168
3-(3-chloro-4-fluorophenyl)-1-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122343902
(4-chlorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46267909
3-(3-chloro-4-fluorophenyl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]propan-1-one
CID 122350889
2-(4-chlorophenyl)-1-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56921521
(4-ethylphenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56699890
(2-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 46267906
1-[4-(4-methylphenyl)piperazin-1-yl]-3-(2-morpholin-4-yl-4-pyridinyl)propan-1-one
CID 53186207
(4-fluorophenyl)-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748400

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 122340900) is 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is Cc1nc(N2CCOCC2)cc(N2CCN(C(=O)CCc3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is MAPOGIRQDFAIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN5O2/c1-16-25-20(15-21(26-16)28-10-12-31-13-11-28)27-6-8-29(9-7-27)22(30)5-3-17-2-4-19(24)18(23)14-17/h2,4,14-15H,3,5-13H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one?
3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 447.94 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 122340900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).