4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid

C14H11FN4O3S — CID 135489122

IUPAC4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H11FN4O3S/c1-5-10(9-11(17-5)18-14(16)19-12(9)20)23-6-2-3-7(13(21)22)8(15)4-6/h2-4H,1H3,(H,21,22)(H4,16,17,18,19,20)
InChIKeyRBWYMNWLBXATHO-UHFFFAOYSA-N
MW334.33 g/mol
LogP2.13
Rot. Bonds3

About 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid

4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid (PubChem CID 135489122) has the molecular formula C14H11FN4O3S and a molecular weight of 334.33 g/mol. Its IUPAC name is 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid
PubChem CID135489122
Molecular FormulaC14H11FN4O3S
Molecular Weight334.33 g/mol
Exact Mass334.05
IUPAC Name4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid
SMILESCc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C14H11FN4O3S/c1-5-10(9-11(17-5)18-14(16)19-12(9)20)23-6-2-3-7(13(21)22)8(15)4-6/h2-4H,1H3,(H,21,22)(H4,16,17,18,19,20)
InChIKeyRBWYMNWLBXATHO-UHFFFAOYSA-N
XLogP2.13
TPSA124.86 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-amino-5-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-6-yl)sulfanyl]benzoic acid
CID 135468024
4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid
CID 11221543
2-amino-6-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137275792
2-amino-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoic acid
CID 135968118
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 114002149
methyl 4-[2-(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
CID 135405210
3-[(1S)-1-[[4-[(2-amino-6-methyl-4-oxo-3H-quinazolin-5-yl)sulfanyl]benzoyl]amino]-2-methoxy-2-oxoethyl]benzoic acid
CID 135544350
2-fluoro-4-(4-methylsulfanylphenyl)benzoic acid
CID 53226428
2-amino-5-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 165438335
4-(4-ethoxycarbonyl-3-fluorophenyl)sulfanylbenzoic acid
CID 91878772
2-amino-5-(4-bromophenyl)-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137300511

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid (CID 135489122) is 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid is Cc1[nH]c2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid?
The InChIKey is RBWYMNWLBXATHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN4O3S/c1-5-10(9-11(17-5)18-14(16)19-12(9)20)23-6-2-3-7(13(21)22)8(15)4-6/h2-4H,1H3,(H,21,22)(H4,16,17,18,19,20).
What are the key properties of 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid?
4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid has a molecular weight of 334.33 g/mol, XLogP of 2.13, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-6-methyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)sulfanyl]-2-fluorobenzoic acid is sourced from PubChem (CID 135489122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).