1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one

C23H28ClFN4O2 — CID 93296919

IUPAC1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
SMILESC[C@H]1CN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CCN1C(=O)CCC1CCCC1
InChIInChI=1S/C23H28ClFN4O2/c1-16-14-28(10-11-29(16)23(30)9-6-17-4-2-3-5-17)21-13-22(27-15-26-21)31-18-7-8-20(25)19(24)12-18/h7-8,12-13,15-17H,2-6,9-11,14H2,1H3/t16-/m0/s1
InChIKeySHHBFAOLECHXHH-INIZCTEOSA-N
MW446.95 g/mol
LogP5.07
Rot. Bonds6

About 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one

1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one (PubChem CID 93296919) has the molecular formula C23H28ClFN4O2 and a molecular weight of 446.95 g/mol. Its IUPAC name is 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
PubChem CID93296919
Molecular FormulaC23H28ClFN4O2
Molecular Weight446.95 g/mol
Exact Mass446.19
IUPAC Name1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one
SMILESC[C@H]1CN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CCN1C(=O)CCC1CCCC1
InChIInChI=1S/C23H28ClFN4O2/c1-16-14-28(10-11-29(16)23(30)9-6-17-4-2-3-5-17)21-13-22(27-15-26-21)31-18-7-8-20(25)19(24)12-18/h7-8,12-13,15-17H,2-6,9-11,14H2,1H3/t16-/m0/s1
InChIKeySHHBFAOLECHXHH-INIZCTEOSA-N
XLogP5.07
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.95
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyclopentyl-1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93296835
1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-phenylpropan-1-one
CID 83281235
1-[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 83281225
1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylmethoxyethanone
CID 93296747
[4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(2-chlorophenyl)methanone
CID 83281306
1-[4-[6-(4-chloro-3-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 83287810
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 24715593
1-[4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 83281247
1-[(2S)-4-[6-(4-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenoxyethanone
CID 93296532
1-[(2R)-4-[6-(4-chloro-2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93340816
(3S)-1-[(2S)-4-[6-(3,4-difluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93296691
1-[(2R)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296671

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?
The IUPAC name of 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one (CID 93296919) is 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one is C[C@H]1CN(c2cc(Oc3ccc(F)c(Cl)c3)ncn2)CCN1C(=O)CCC1CCCC1.
What is the InChIKey of 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?
The InChIKey is SHHBFAOLECHXHH-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28ClFN4O2/c1-16-14-28(10-11-29(16)23(30)9-6-17-4-2-3-5-17)21-13-22(27-15-26-21)31-18-7-8-20(25)19(24)12-18/h7-8,12-13,15-17H,2-6,9-11,14H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one?
1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one has a molecular weight of 446.95 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[6-(3-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3-cyclopentylpropan-1-one is sourced from PubChem (CID 93296919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).