(2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide

C24H26FN5O3 — CID 93292163

IUPAC(2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3cc(Oc4cc(C)ccc4F)ncn3)C[C@@H]2C)cc1
InChIInChI=1S/C24H26FN5O3/c1-16-4-9-20(25)21(12-16)33-23-13-22(26-15-27-23)29-10-11-30(17(2)14-29)24(31)28-18-5-7-19(32-3)8-6-18/h4-9,12-13,15,17H,10-11,14H2,1-3H3,(H,28,31)/t17-/m0/s1
InChIKeyANVYBZGGANEWSV-KRWDZBQOSA-N
MW451.50 g/mol
LogP4.47
Rot. Bonds5

About (2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide

(2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide (PubChem CID 93292163) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is (2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
PubChem CID93292163
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name(2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
SMILESCOc1ccc(NC(=O)N2CCN(c3cc(Oc4cc(C)ccc4F)ncn3)C[C@@H]2C)cc1
InChIInChI=1S/C24H26FN5O3/c1-16-4-9-20(25)21(12-16)33-23-13-22(26-15-27-23)29-10-11-30(17(2)14-29)24(31)28-18-5-7-19(32-3)8-6-18/h4-9,12-13,15,17H,10-11,14H2,1-3H3,(H,28,31)/t17-/m0/s1
InChIKeyANVYBZGGANEWSV-KRWDZBQOSA-N
XLogP4.47
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-4-[6-(2,4-difluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93292146
(2R)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 93292170
(2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 93292167
[4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(3-methoxyphenyl)methanone
CID 83286952
1-[(2R)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93296568
(4-fluorophenyl)-[4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 42807364
1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]propan-1-one
CID 93296533
2-methoxy-1-[(2S)-4-[6-(2-methoxy-4-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]ethanone
CID 93296665
[(2S)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93296936
cyclobutyl-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 93340767
1-[(2R)-4-[6-(2-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]butan-1-one
CID 93296512
[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 93297113

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The IUPAC name of (2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide (CID 93292163) is (2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The canonical SMILES for (2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide is COc1ccc(NC(=O)N2CCN(c3cc(Oc4cc(C)ccc4F)ncn3)C[C@@H]2C)cc1.
What is the InChIKey of (2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
The InChIKey is ANVYBZGGANEWSV-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26FN5O3/c1-16-4-9-20(25)21(12-16)33-23-13-22(26-15-27-23)29-10-11-30(17(2)14-29)24(31)28-18-5-7-19(32-3)8-6-18/h4-9,12-13,15,17H,10-11,14H2,1-3H3,(H,28,31)/t17-/m0/s1.
What are the key properties of (2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide?
(2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide has a molecular weight of 451.50 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[6-(2-fluoro-5-methylphenoxy)pyrimidin-4-yl]-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 93292163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).