3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol

C21H17FN6OS — CID 68910443

IUPAC3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol
SMILESOC1c2c(F)cccc2N=C(CSc2ncnc3nc[nH]c23)N1Cc1ccccc1
InChIInChI=1S/C21H17FN6OS/c22-14-7-4-8-15-17(14)21(29)28(9-13-5-2-1-3-6-13)16(27-15)10-30-20-18-19(24-11-23-18)25-12-26-20/h1-8,11-12,21,29H,9-10H2,(H,23,24,25,26)
InChIKeyLHMCRMSFSUGZMJ-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.82
Rot. Bonds5

About 3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol

3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol (PubChem CID 68910443) has the molecular formula C21H17FN6OS and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol.

Molecular Properties

Compound Name3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol
PubChem CID68910443
Molecular FormulaC21H17FN6OS
Molecular Weight420.47 g/mol
Exact Mass420.12
IUPAC Name3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol
SMILESOC1c2c(F)cccc2N=C(CSc2ncnc3nc[nH]c23)N1Cc1ccccc1
InChIInChI=1S/C21H17FN6OS/c22-14-7-4-8-15-17(14)21(29)28(9-13-5-2-1-3-6-13)16(27-15)10-30-20-18-19(24-11-23-18)25-12-26-20/h1-8,11-12,21,29H,9-10H2,(H,23,24,25,26)
InChIKeyLHMCRMSFSUGZMJ-UHFFFAOYSA-N
XLogP3.82
TPSA90.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one
CID 62254158
6-(3-phenylpropylsulfanyl)-7H-purine
CID 135397811
2-fluoro-4-(7H-purin-6-ylsulfanylmethyl)benzoic acid
CID 106698646
6-[(4-methylsulfanylphenyl)methylsulfanyl]-7H-purine
CID 146314022
3-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanylmethyl)-8-(trifluoromethyl)-4H-quinazoline
CID 90695602
3-chloro-2-(7H-purin-6-ylsulfanylmethyl)aniline
CID 63746301
2-fluoro-3-(7H-purin-6-ylsulfanylmethyl)benzonitrile
CID 103886710
3-benzyl-5-methoxy-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-4-one
CID 10296327
1-(2-methylphenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62254157
2-amino-6-(7H-purin-6-ylsulfanylmethyl)benzoic acid
CID 104825757
1-chloro-3-(7H-purin-6-ylsulfanyl)propan-2-ol
CID 10467018
1-(4-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 680874

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol?
The IUPAC name of 3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol (CID 68910443) is 3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol.
What is the SMILES notation for 3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol?
The canonical SMILES for 3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol is OC1c2c(F)cccc2N=C(CSc2ncnc3nc[nH]c23)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol?
The InChIKey is LHMCRMSFSUGZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6OS/c22-14-7-4-8-15-17(14)21(29)28(9-13-5-2-1-3-6-13)16(27-15)10-30-20-18-19(24-11-23-18)25-12-26-20/h1-8,11-12,21,29H,9-10H2,(H,23,24,25,26).
What are the key properties of 3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol?
3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol has a molecular weight of 420.47 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-fluoro-2-(7H-purin-6-ylsulfanylmethyl)-4H-quinazolin-4-ol is sourced from PubChem (CID 68910443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).