[2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid

C19H17FN6O2S — CID 174967436

IUPAC[2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid
SMILESCc1nc2nc(Nc3ccc(F)cc3)nc(Nc3ccccc3CS(=O)O)c2[nH]1
InChIInChI=1S/C19H17FN6O2S/c1-11-21-16-17(22-11)25-19(23-14-8-6-13(20)7-9-14)26-18(16)24-15-5-3-2-4-12(15)10-29(27)28/h2-9H,10H2,1H3,(H,27,28)(H3,21,22,23,24,25,26)
InChIKeyAFFQQFLRRATEBL-UHFFFAOYSA-N
MW412.45 g/mol
LogP4.01
Rot. Bonds6

About [2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid

[2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid (PubChem CID 174967436) has the molecular formula C19H17FN6O2S and a molecular weight of 412.45 g/mol. Its IUPAC name is [2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid
PubChem CID174967436
Molecular FormulaC19H17FN6O2S
Molecular Weight412.45 g/mol
Exact Mass412.11
IUPAC Name[2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid
SMILESCc1nc2nc(Nc3ccc(F)cc3)nc(Nc3ccccc3CS(=O)O)c2[nH]1
InChIInChI=1S/C19H17FN6O2S/c1-11-21-16-17(22-11)25-19(23-14-8-6-13(20)7-9-14)26-18(16)24-15-5-3-2-4-12(15)10-29(27)28/h2-9H,10H2,1H3,(H,27,28)(H3,21,22,23,24,25,26)
InChIKeyAFFQQFLRRATEBL-UHFFFAOYSA-N
XLogP4.01
TPSA115.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

4-N-(2-ethylphenyl)-2-N-(4-fluorophenyl)-6-methylpyrimidine-2,4-diamine
CID 112928565
(2-acetamidophenyl)methanesulfinic acid
CID 135349764
N-(2-ethylphenyl)-2-(4-fluoroanilino)pyrimidine-4-carboxamide
CID 109315593
5-N-(5-fluoro-2-pyridinyl)-2-methyl-7-N-(2-methylsulfonylphenyl)-1H-imidazo[4,5-b]pyridine-5,7-diamine
CID 134474700
N-(2-ethylphenyl)-2-(4-fluoroanilino)pyrimidine-5-carboxamide
CID 109267292
4-N-(2-ethylphenyl)-6-N-(4-fluorophenyl)pyrimidine-4,6-diamine
CID 112865366
ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929509
2-N-ethyl-6-N-(4-fluorophenyl)-7H-purine-2,6-diamine
CID 114783490
2-N-(4-fluorophenyl)-4-N-phenylquinazoline-2,4-diamine;hydrochloride
CID 67720007
2-N-(4-fluorophenyl)-4-N-methylquinazoline-2,4-diamine;hydrochloride
CID 146065336
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(methanesulfonamido)benzoate
CID 27911000
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2,4-dimethylquinoline-3-carboxylate
CID 46642179

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid?
The IUPAC name of [2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid (CID 174967436) is [2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid.
What is the SMILES notation for [2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid?
The canonical SMILES for [2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid is Cc1nc2nc(Nc3ccc(F)cc3)nc(Nc3ccccc3CS(=O)O)c2[nH]1.
What is the InChIKey of [2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid?
The InChIKey is AFFQQFLRRATEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O2S/c1-11-21-16-17(22-11)25-19(23-14-8-6-13(20)7-9-14)26-18(16)24-15-5-3-2-4-12(15)10-29(27)28/h2-9H,10H2,1H3,(H,27,28)(H3,21,22,23,24,25,26).
What are the key properties of [2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid?
[2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid has a molecular weight of 412.45 g/mol, XLogP of 4.01, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(4-fluoroanilino)-8-methyl-7H-purin-6-yl]amino]phenyl]methanesulfinic acid is sourced from PubChem (CID 174967436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).