2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid

C27H27N3O2S2 — CID 58775584

IUPAC2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1nc(-c2ccc(-c3ccc(SC)cc3)s2)nc(Nc2ccc(CC(=O)O)cc2)c1CC
InChIInChI=1S/C27H27N3O2S2/c1-4-21-22(5-2)29-27(24-15-14-23(34-24)18-8-12-20(33-3)13-9-18)30-26(21)28-19-10-6-17(7-11-19)16-25(31)32/h6-15H,4-5,16H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyDNZFMLUOPNVGDF-UHFFFAOYSA-N
MW489.67 g/mol
LogP7.09
Rot. Bonds9

About 2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 58775584) has the molecular formula C27H27N3O2S2 and a molecular weight of 489.67 g/mol. Its IUPAC name is 2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID58775584
Molecular FormulaC27H27N3O2S2
Molecular Weight489.67 g/mol
Exact Mass489.15
IUPAC Name2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESCCc1nc(-c2ccc(-c3ccc(SC)cc3)s2)nc(Nc2ccc(CC(=O)O)cc2)c1CC
InChIInChI=1S/C27H27N3O2S2/c1-4-21-22(5-2)29-27(24-15-14-23(34-24)18-8-12-20(33-3)13-9-18)30-26(21)28-19-10-6-17(7-11-19)16-25(31)32/h6-15H,4-5,16H2,1-3H3,(H,31,32)(H,28,29,30)
InChIKeyDNZFMLUOPNVGDF-UHFFFAOYSA-N
XLogP7.09
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.67
LogP ≤ 57.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid with MolForge

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Related Compounds

2-[4-[[2-(5-bromothiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 15950951
4-[5-[4,5-diethyl-6-[4-(2-oxoethyl)anilino]pyrimidin-2-yl]thiophen-2-yl]benzoic acid
CID 143331766
2-[4-[[5,6-diethyl-2-[5-[(Z)-prop-1-enyl]thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774932
2-[4-[[2-(5-benzylthiophen-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775358
2-[4-[[2-(5-chlorothiophen-2-yl)-6-ethyl-5-(hydroxymethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 143331621
2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 161244031
2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775497
2-[4-[[2-[5-(dimethylcarbamoyl)thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775610
2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775437
2-[4-[[2-(4,5-dimethylfuran-2-yl)-5,6-diethylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58774922
2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775327
2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775294

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 58775584) is 2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid is CCc1nc(-c2ccc(-c3ccc(SC)cc3)s2)nc(Nc2ccc(CC(=O)O)cc2)c1CC.
What is the InChIKey of 2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is DNZFMLUOPNVGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S2/c1-4-21-22(5-2)29-27(24-15-14-23(34-24)18-8-12-20(33-3)13-9-18)30-26(21)28-19-10-6-17(7-11-19)16-25(31)32/h6-15H,4-5,16H2,1-3H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 489.67 g/mol, XLogP of 7.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5,6-diethyl-2-[5-(4-methylsulfanylphenyl)thiophen-2-yl]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 58775584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).