[(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone

C26H22ClFN4O2 — CID 93296770

IUPAC[(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone
SMILESC[C@@H]1CN(c2cc(Oc3ccc(F)cc3Cl)ncn2)CCN1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C26H22ClFN4O2/c1-17-15-31(24-14-25(30-16-29-24)34-23-9-8-21(28)13-22(23)27)10-11-32(17)26(33)20-7-6-18-4-2-3-5-19(18)12-20/h2-9,12-14,16-17H,10-11,15H2,1H3/t17-/m1/s1
InChIKeyOFZKKFKTWXQOJZ-QGZVFWFLSA-N
MW476.94 g/mol
LogP5.57
Rot. Bonds4

About [(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone

[(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone (PubChem CID 93296770) has the molecular formula C26H22ClFN4O2 and a molecular weight of 476.94 g/mol. Its IUPAC name is [(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone
PubChem CID93296770
Molecular FormulaC26H22ClFN4O2
Molecular Weight476.94 g/mol
Exact Mass476.14
IUPAC Name[(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone
SMILESC[C@@H]1CN(c2cc(Oc3ccc(F)cc3Cl)ncn2)CCN1C(=O)c1ccc2ccccc2c1
InChIInChI=1S/C26H22ClFN4O2/c1-17-15-31(24-14-25(30-16-29-24)34-23-9-8-21(28)13-22(23)27)10-11-32(17)26(33)20-7-6-18-4-2-3-5-19(18)12-20/h2-9,12-14,16-17H,10-11,15H2,1H3/t17-/m1/s1
InChIKeyOFZKKFKTWXQOJZ-QGZVFWFLSA-N
XLogP5.57
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.94
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone with MolForge

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Related Compounds

[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93297113
[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
CID 93296764
(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93292170
[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 83288832
[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93296936
(4-fluorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 42807364
[(2S)-4-[6-(2-chlorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-nitrophenyl)methanone
CID 93296453
(2,4-dichlorophenyl)-[4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 83281287
(2R)-1-[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-ethylhexan-1-one
CID 93296768
(2,4-dichlorophenyl)-[(2R)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93296647
(2-chlorophenyl)-[2-methyl-4-[6-(2-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42872692
[4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
CID 83287339

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone?
The IUPAC name of [(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone (CID 93296770) is [(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone is C[C@@H]1CN(c2cc(Oc3ccc(F)cc3Cl)ncn2)CCN1C(=O)c1ccc2ccccc2c1.
What is the InChIKey of [(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone?
The InChIKey is OFZKKFKTWXQOJZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H22ClFN4O2/c1-17-15-31(24-14-25(30-16-29-24)34-23-9-8-21(28)13-22(23)27)10-11-32(17)26(33)20-7-6-18-4-2-3-5-19(18)12-20/h2-9,12-14,16-17H,10-11,15H2,1H3/t17-/m1/s1.
What are the key properties of [(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone?
[(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone has a molecular weight of 476.94 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-naphthalen-2-ylmethanone is sourced from PubChem (CID 93296770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).