N-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide

C22H16FN7OS2 — CID 141410000

IUPACN-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide
SMILESCc1cc(Sc2ncnc3nc[nH]c23)cc(C)c1-c1csc(NC(=O)c2ccnc(F)c2)n1
InChIInChI=1S/C22H16FN7OS2/c1-11-5-14(33-21-18-19(26-9-25-18)27-10-28-21)6-12(2)17(11)15-8-32-22(29-15)30-20(31)13-3-4-24-16(23)7-13/h3-10H,1-2H3,(H,29,30,31)(H,25,26,27,28)
InChIKeyMICGVJHTSFPWCU-UHFFFAOYSA-N
MW477.55 g/mol
LogP5.03
Rot. Bonds5

About N-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide

N-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide (PubChem CID 141410000) has the molecular formula C22H16FN7OS2 and a molecular weight of 477.55 g/mol. Its IUPAC name is N-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide
PubChem CID141410000
Molecular FormulaC22H16FN7OS2
Molecular Weight477.55 g/mol
Exact Mass477.08
IUPAC NameN-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide
SMILESCc1cc(Sc2ncnc3nc[nH]c23)cc(C)c1-c1csc(NC(=O)c2ccnc(F)c2)n1
InChIInChI=1S/C22H16FN7OS2/c1-11-5-14(33-21-18-19(26-9-25-18)27-10-28-21)6-12(2)17(11)15-8-32-22(29-15)30-20(31)13-3-4-24-16(23)7-13/h3-10H,1-2H3,(H,29,30,31)(H,25,26,27,28)
InChIKeyMICGVJHTSFPWCU-UHFFFAOYSA-N
XLogP5.03
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[4-[4-(4-methoxyphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 53389651
2-chloro-N-[4-(2,6-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 58442503
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide
CID 52733543
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide
CID 60565091
N-[4-(4-hydroxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 86690827
N-(4-cyclopropyl-1,3-thiazol-2-yl)-2-fluoropyridine-4-carboxamide
CID 54958473
N-[4-(4-ethoxy-2,6-dimethylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 88901625
N-[4-(2,6-difluorophenyl)-1,3-thiazol-2-yl]-3-fluoro-4-methylbenzamide
CID 39036652
2-chloro-N-[4-(2,4,5-trimethylphenyl)-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 32696154
2-fluoro-N-(3-methyl-1,2,4-thiadiazol-5-yl)pyridine-4-carboxamide
CID 115661242
N-[4-[4-(4-bromophenyl)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 152683928
N-[4-[4-(3,5-dimethylphenoxy)-2,6-dimethylphenyl]-1,3-thiazol-2-yl]pyridine-4-carboxamide
CID 58442428

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide?
The IUPAC name of N-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide (CID 141410000) is N-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide.
What is the SMILES notation for N-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide?
The canonical SMILES for N-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide is Cc1cc(Sc2ncnc3nc[nH]c23)cc(C)c1-c1csc(NC(=O)c2ccnc(F)c2)n1.
What is the InChIKey of N-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide?
The InChIKey is MICGVJHTSFPWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7OS2/c1-11-5-14(33-21-18-19(26-9-25-18)27-10-28-21)6-12(2)17(11)15-8-32-22(29-15)30-20(31)13-3-4-24-16(23)7-13/h3-10H,1-2H3,(H,29,30,31)(H,25,26,27,28).
What are the key properties of N-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide?
N-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide has a molecular weight of 477.55 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,6-dimethyl-4-(7H-purin-6-ylsulfanyl)phenyl]-1,3-thiazol-2-yl]-2-fluoropyridine-4-carboxamide is sourced from PubChem (CID 141410000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).