2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C17H15FN8O3 — CID 135512514

IUPAC2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2-c2c(N)nc(N)[nH]c2=O)cc1F
InChIInChI=1S/C17H15FN8O3/c1-29-7-3-2-5(4-6(7)18)11-8(9-12(19)23-16(20)25-14(9)27)10-13(22-11)24-17(21)26-15(10)28/h2-4H,1H3,(H5,19,20,23,25,27)(H4,21,22,24,26,28)
InChIKeyOXYVBFVTZPKEAU-UHFFFAOYSA-N
MW398.36 g/mol
LogP0.56
Rot. Bonds3

About 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135512514) has the molecular formula C17H15FN8O3 and a molecular weight of 398.36 g/mol. Its IUPAC name is 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135512514
Molecular FormulaC17H15FN8O3
Molecular Weight398.36 g/mol
Exact Mass398.13
IUPAC Name2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2-c2c(N)nc(N)[nH]c2=O)cc1F
InChIInChI=1S/C17H15FN8O3/c1-29-7-3-2-5(4-6(7)18)11-8(9-12(19)23-16(20)25-14(9)27)10-13(22-11)24-17(21)26-15(10)28/h2-4H,1H3,(H5,19,20,23,25,27)(H4,21,22,24,26,28)
InChIKeyOXYVBFVTZPKEAU-UHFFFAOYSA-N
XLogP0.56
TPSA194.58 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.36
LogP ≤ 50.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 135656204
2-amino-6-methyl-5-(4-methylphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137275792
2-amino-5-(4-bromophenyl)-6-methyl-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137300511
5-(3-fluoro-4-methoxyphenyl)-1H-pyrimidine-2,4-dione
CID 53222321
2-(3-fluoro-4-methoxyphenyl)-5,6-dimethylpyrimidin-4-amine
CID 65101012
5-(3-fluoro-4-methoxyphenyl)-4-thiophen-2-yl-1H-pyrazol-3-amine
CID 62920733
3-(3-fluoro-4-methoxyphenyl)-5-methoxy-6-methylpyridin-2-amine
CID 157017577
5-bromo-2-(3-fluoro-4-methoxyphenyl)-4-hydroxy-1H-pyrimidin-6-one
CID 66311914
4-amino-6-(3-fluoro-4-methoxyphenyl)-1H-pyrimidine-2-thione
CID 82087611
5-(3-fluoro-4-methoxyphenyl)pyrimidin-2-amine
CID 57445392
2-(4-fluorophenyl)-4-methoxy-3-phenyl-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 58592899
[4-(3-fluoro-4-methoxyphenyl)-2-methyl-1H-imidazol-5-yl]methanamine
CID 82291070

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135512514) is 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2-c2c(N)nc(N)[nH]c2=O)cc1F.
What is the InChIKey of 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is OXYVBFVTZPKEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN8O3/c1-29-7-3-2-5(4-6(7)18)11-8(9-12(19)23-16(20)25-14(9)27)10-13(22-11)24-17(21)26-15(10)28/h2-4H,1H3,(H5,19,20,23,25,27)(H4,21,22,24,26,28).
What are the key properties of 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 398.36 g/mol, XLogP of 0.56, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(3-fluoro-4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135512514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).