2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine

C23H25F2N5O3S — CID 122346744

IUPAC2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(S(=O)(=O)Cc4cc(F)ccc4F)CC3)n2)cc1
InChIInChI=1S/C23H25F2N5O3S/c1-16-13-22(27-19-4-6-20(33-2)7-5-19)28-23(26-16)29-9-11-30(12-10-29)34(31,32)15-17-14-18(24)3-8-21(17)25/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,27,28)
InChIKeyYHLXWIIVCMURKH-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.47
Rot. Bonds7

About 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine

2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine (PubChem CID 122346744) has the molecular formula C23H25F2N5O3S and a molecular weight of 489.55 g/mol. Its IUPAC name is 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
PubChem CID122346744
Molecular FormulaC23H25F2N5O3S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC Name2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
SMILESCOc1ccc(Nc2cc(C)nc(N3CCN(S(=O)(=O)Cc4cc(F)ccc4F)CC3)n2)cc1
InChIInChI=1S/C23H25F2N5O3S/c1-16-13-22(27-19-4-6-20(33-2)7-5-19)28-23(26-16)29-9-11-30(12-10-29)34(31,32)15-17-14-18(24)3-8-21(17)25/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,27,28)
InChIKeyYHLXWIIVCMURKH-UHFFFAOYSA-N
XLogP3.47
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,5-difluorophenyl)-N-[4-[(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)amino]phenyl]methanesulfonamide
CID 122295785
2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 122333171
2-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122346504
2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 27653130
2-[4-(3-methoxy-4-methylphenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122549460
2-(4-fluorophenyl)-1-[4-[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 121031968
2-(4-ethylsulfonylpiperazin-1-yl)-6-methyl-N-phenylpyrimidin-4-amine
CID 53093475
2-[4-(3-fluoro-4-methoxyphenyl)sulfonylpiperazin-1-yl]-6-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 122346510
N-(4-methoxyphenyl)-6-methyl-2-[4-(1,2-oxazol-4-ylsulfonyl)piperazin-1-yl]pyrimidin-4-amine
CID 122346771
4-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332439
2-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine
CID 122346739
methyl 2-[3-[4-[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]piperazin-1-yl]sulfonylphenyl]acetate
CID 122624117

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine (CID 122346744) is 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine is COc1ccc(Nc2cc(C)nc(N3CCN(S(=O)(=O)Cc4cc(F)ccc4F)CC3)n2)cc1.
What is the InChIKey of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine?
The InChIKey is YHLXWIIVCMURKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O3S/c1-16-13-22(27-19-4-6-20(33-2)7-5-19)28-23(26-16)29-9-11-30(12-10-29)34(31,32)15-17-14-18(24)3-8-21(17)25/h3-8,13-14H,9-12,15H2,1-2H3,(H,26,27,28).
What are the key properties of 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine?
2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine has a molecular weight of 489.55 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-difluorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methoxyphenyl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 122346744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).