N-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide

C22H16FN7O3S — CID 142237538

IUPACN-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2nc[nH]c12)NCc1nc2cccc(F)c2c(=O)n1-c1ccccc1O
InChIInChI=1S/C22H16FN7O3S/c23-12-4-3-5-13-18(12)22(33)30(14-6-1-2-7-15(14)31)16(29-13)8-24-17(32)9-34-21-19-20(26-10-25-19)27-11-28-21/h1-7,10-11,31H,8-9H2,(H,24,32)(H,25,26,27,28)
InChIKeyMARLLRYWDAKBBM-UHFFFAOYSA-N
MW477.48 g/mol
LogP2.31
Rot. Bonds6

About N-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide

N-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide (PubChem CID 142237538) has the molecular formula C22H16FN7O3S and a molecular weight of 477.48 g/mol. Its IUPAC name is N-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide
PubChem CID142237538
Molecular FormulaC22H16FN7O3S
Molecular Weight477.48 g/mol
Exact Mass477.10
IUPAC NameN-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2nc[nH]c12)NCc1nc2cccc(F)c2c(=O)n1-c1ccccc1O
InChIInChI=1S/C22H16FN7O3S/c23-12-4-3-5-13-18(12)22(33)30(14-6-1-2-7-15(14)31)16(29-13)8-24-17(32)9-34-21-19-20(26-10-25-19)27-11-28-21/h1-7,10-11,31H,8-9H2,(H,24,32)(H,25,26,27,28)
InChIKeyMARLLRYWDAKBBM-UHFFFAOYSA-N
XLogP2.31
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide?
The IUPAC name of N-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide (CID 142237538) is N-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide.
What is the SMILES notation for N-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide?
The canonical SMILES for N-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide is O=C(CSc1ncnc2nc[nH]c12)NCc1nc2cccc(F)c2c(=O)n1-c1ccccc1O.
What is the InChIKey of N-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide?
The InChIKey is MARLLRYWDAKBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O3S/c23-12-4-3-5-13-18(12)22(33)30(14-6-1-2-7-15(14)31)16(29-13)8-24-17(32)9-34-21-19-20(26-10-25-19)27-11-28-21/h1-7,10-11,31H,8-9H2,(H,24,32)(H,25,26,27,28).
What are the key properties of N-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide?
N-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide has a molecular weight of 477.48 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-3-(2-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]-2-(7H-purin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 142237538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).