methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate

C24H26FN5O4S — CID 122624117

IUPACmethyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate
SMILESCOC(=O)Cc1cccc(S(=O)(=O)N2CCN(c3nc(C)cc(Nc4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C24H26FN5O4S/c1-17-14-22(27-20-8-6-19(25)7-9-20)28-24(26-17)29-10-12-30(13-11-29)35(32,33)21-5-3-4-18(15-21)16-23(31)34-2/h3-9,14-15H,10-13,16H2,1-2H3,(H,26,27,28)
InChIKeyHTZZDNHSUOOIFI-UHFFFAOYSA-N
MW499.57 g/mol
LogP2.89
Rot. Bonds7

About methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate

methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate (PubChem CID 122624117) has the molecular formula C24H26FN5O4S and a molecular weight of 499.57 g/mol. Its IUPAC name is methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate
PubChem CID122624117
Molecular FormulaC24H26FN5O4S
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC Namemethyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate
SMILESCOC(=O)Cc1cccc(S(=O)(=O)N2CCN(c3nc(C)cc(Nc4ccc(F)cc4)n3)CC2)c1
InChIInChI=1S/C24H26FN5O4S/c1-17-14-22(27-20-8-6-19(25)7-9-20)28-24(26-17)29-10-12-30(13-11-29)35(32,33)21-5-3-4-18(15-21)16-23(31)34-2/h3-9,14-15H,10-13,16H2,1-2H3,(H,26,27,28)
InChIKeyHTZZDNHSUOOIFI-UHFFFAOYSA-N
XLogP2.89
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-phenylpyrimidin-4-amine
CID 53093477
2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122346510
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031968
2-[4-(3-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122549460
2-[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122346548
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 27653130
6-methyl-N-(4-methylphenyl)-2-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidin-4-amine
CID 122346524
6-methyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-N-naphthalen-2-ylpyrimidin-4-amine
CID 134410110
N-(4-methoxyphenyl)-6-methyl-2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine
CID 122346771
N-(4-fluorophenyl)-6-methyl-2-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112923504
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-6-methyl-N-phenylpyrimidin-4-amine
CID 44826804
N-(4-fluorophenyl)-4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxamide
CID 22585337

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate?
The IUPAC name of methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate (CID 122624117) is methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate?
The canonical SMILES for methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate is COC(=O)Cc1cccc(S(=O)(=O)N2CCN(c3nc(C)cc(Nc4ccc(F)cc4)n3)CC2)c1.
What is the InChIKey of methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate?
The InChIKey is HTZZDNHSUOOIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O4S/c1-17-14-22(27-20-8-6-19(25)7-9-20)28-24(26-17)29-10-12-30(13-11-29)35(32,33)21-5-3-4-18(15-21)16-23(31)34-2/h3-9,14-15H,10-13,16H2,1-2H3,(H,26,27,28).
What are the key properties of methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate?
methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate has a molecular weight of 499.57 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate is sourced from PubChem (CID 122624117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).