N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C19H14ClF3N8O2S — CID 25152419

About N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25152419) has the molecular formula C19H14ClF3N8O2S and a molecular weight of 510.89 g/mol. Its IUPAC name is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 25152419
• Molecular Formula: C19H14ClF3N8O2S
• Molecular Weight: 510.89 g/mol
• Exact Mass: 510.06
• IUPAC Name: N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1ncnc2ncn(C)c12)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1
• InChI: InChI=1S/C19H14ClF3N8O2S/c1-8(29-17(33)13-14-15(27-6-26-13)28-7-31(14)2)18-25-5-11(34-18)16(32)30-12-3-9(19(21,22)23)10(20)4-24-12/h3-8H,1-2H3,(H,29,33)(H,24,30,32)
• InChIKey: PTSPWWOIAKONSE-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 127.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.89
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25152419) is N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc2ncn(C)c12)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.

What is the InChIKey of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

The InChIKey is PTSPWWOIAKONSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N8O2S/c1-8(29-17(33)13-14-15(27-6-26-13)28-7-31(14)2)18-25-5-11(34-18)16(32)30-12-3-9(19(21,22)23)10(20)4-24-12/h3-8H,1-2H3,(H,29,33)(H,24,30,32).

What are the key properties of N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?

N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 510.89 g/mol, XLogP of 3.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[1-[(7-methylpurine-6-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25152419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).