(2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid

C25H25ClN4O2S — CID 25179713

IUPAC(2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCC[C@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O
InChIInChI=1S/C25H25ClN4O2S/c1-2-3-4-5-6-21(24(31)32)33-25-29-22(26)15-23(30-25)28-20-13-11-19(12-14-20)18-9-7-17(16-27)8-10-18/h7-15,21H,2-6H2,1H3,(H,31,32)(H,28,29,30)/t21-/m0/s1
InChIKeyYDFXLGZNMAZWPZ-NRFANRHFSA-N
MW481.02 g/mol
LogP6.93
Rot. Bonds11

About (2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid

(2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid (PubChem CID 25179713) has the molecular formula C25H25ClN4O2S and a molecular weight of 481.02 g/mol. Its IUPAC name is (2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid
PubChem CID25179713
Molecular FormulaC25H25ClN4O2S
Molecular Weight481.02 g/mol
Exact Mass480.14
IUPAC Name(2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCC[C@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O
InChIInChI=1S/C25H25ClN4O2S/c1-2-3-4-5-6-21(24(31)32)33-25-29-22(26)15-23(30-25)28-20-13-11-19(12-14-20)18-9-7-17(16-27)8-10-18/h7-15,21H,2-6H2,1H3,(H,31,32)(H,28,29,30)/t21-/m0/s1
InChIKeyYDFXLGZNMAZWPZ-NRFANRHFSA-N
XLogP6.93
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.02
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid?
The IUPAC name of (2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid (CID 25179713) is (2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid.
What is the SMILES notation for (2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid?
The canonical SMILES for (2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid is CCCCCC[C@H](Sc1nc(Cl)cc(Nc2ccc(-c3ccc(C#N)cc3)cc2)n1)C(=O)O.
What is the InChIKey of (2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid?
The InChIKey is YDFXLGZNMAZWPZ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25ClN4O2S/c1-2-3-4-5-6-21(24(31)32)33-25-29-22(26)15-23(30-25)28-20-13-11-19(12-14-20)18-9-7-17(16-27)8-10-18/h7-15,21H,2-6H2,1H3,(H,31,32)(H,28,29,30)/t21-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid?
(2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid has a molecular weight of 481.02 g/mol, XLogP of 6.93, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-6-[4-(4-cyanophenyl)anilino]pyrimidin-2-yl]sulfanyloctanoic acid is sourced from PubChem (CID 25179713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).