2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid

C27H27ClN4O2S2 — CID 72735414

IUPAC2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1)C(=O)O
InChIInChI=1S/C27H27ClN4O2S2/c1-2-3-4-8-11-22(25(33)34)36-27-30-23(28)16-24(32-27)31-26-29-21(17-35-26)20-14-12-19(13-15-20)18-9-6-5-7-10-18/h5-7,9-10,12-17,22H,2-4,8,11H2,1H3,(H,33,34)(H,29,30,31,32)
InChIKeyPFPOGVJUSRHQRU-UHFFFAOYSA-N
MW539.13 g/mol
LogP8.18
Rot. Bonds12

About 2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid

2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid (PubChem CID 72735414) has the molecular formula C27H27ClN4O2S2 and a molecular weight of 539.13 g/mol. Its IUPAC name is 2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
PubChem CID72735414
Molecular FormulaC27H27ClN4O2S2
Molecular Weight539.13 g/mol
Exact Mass538.13
IUPAC Name2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid
SMILESCCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1)C(=O)O
InChIInChI=1S/C27H27ClN4O2S2/c1-2-3-4-8-11-22(25(33)34)36-27-30-23(28)16-24(32-27)31-26-29-21(17-35-26)20-14-12-19(13-15-20)18-9-6-5-7-10-18/h5-7,9-10,12-17,22H,2-4,8,11H2,1H3,(H,33,34)(H,29,30,31,32)
InChIKeyPFPOGVJUSRHQRU-UHFFFAOYSA-N
XLogP8.18
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.13
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
The IUPAC name of 2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid (CID 72735414) is 2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid.
What is the SMILES notation for 2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
The canonical SMILES for 2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid is CCCCCCC(Sc1nc(Cl)cc(Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1)C(=O)O.
What is the InChIKey of 2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
The InChIKey is PFPOGVJUSRHQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O2S2/c1-2-3-4-8-11-22(25(33)34)36-27-30-23(28)16-24(32-27)31-26-29-21(17-35-26)20-14-12-19(13-15-20)18-9-6-5-7-10-18/h5-7,9-10,12-17,22H,2-4,8,11H2,1H3,(H,33,34)(H,29,30,31,32).
What are the key properties of 2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid?
2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid has a molecular weight of 539.13 g/mol, XLogP of 8.18, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-[[4-(4-phenylphenyl)-1,3-thiazol-2-yl]amino]pyrimidin-2-yl]sulfanyloctanoic acid is sourced from PubChem (CID 72735414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).