5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide

C27H19FN8OS — CID 169200027

About 5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide

5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 169200027) has the molecular formula C27H19FN8OS and a molecular weight of 522.57 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 169200027
• Molecular Formula: C27H19FN8OS
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.14
• IUPAC Name: 5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc(NC(=O)c2ncsc2-c2ccc(F)cc2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12
• InChI: InChI=1S/C27H19FN8OS/c1-15-4-9-18(35-27(37)23-24(38-14-34-23)16-5-7-17(28)8-6-16)11-20(15)36-25-19(3-2-10-29-25)21-22-26(32-12-30-21)33-13-31-22/h2-14H,1H3,(H,29,36)(H,35,37)(H,30,31,32,33)
• InChIKey: HVJACPOUEUOQCM-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 121.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide (CID 169200027) is 5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide is Cc1ccc(NC(=O)c2ncsc2-c2ccc(F)cc2)cc1Nc1ncccc1-c1ncnc2nc[nH]c12.

What is the InChIKey of 5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is HVJACPOUEUOQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN8OS/c1-15-4-9-18(35-27(37)23-24(38-14-34-23)16-5-7-17(28)8-6-16)11-20(15)36-25-19(3-2-10-29-25)21-22-26(32-12-30-21)33-13-31-22/h2-14H,1H3,(H,29,36)(H,35,37)(H,30,31,32,33).

What are the key properties of 5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide?

5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 522.57 g/mol, XLogP of 5.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-fluorophenyl)-N-[4-methyl-3-[[3-(7H-purin-6-yl)-2-pyridinyl]amino]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 169200027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).