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

C16H13FN8O2 — CID 135656204

IUPAC2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc(N)c(-c2c(-c3ccc(F)cc3)[nH]c3nc(N)[nH]c(=O)c23)c(=O)[nH]1
InChIInChI=1S/C16H13FN8O2/c17-6-3-1-5(2-4-6)10-7(8-11(18)22-15(19)24-13(8)26)9-12(21-10)23-16(20)25-14(9)27/h1-4H,(H5,18,19,22,24,26)(H4,20,21,23,25,27)
InChIKeyISGCPPSSONTVCI-UHFFFAOYSA-N
MW368.33 g/mol
LogP0.55
Rot. Bonds2

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

2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 135656204) has the molecular formula C16H13FN8O2 and a molecular weight of 368.33 g/mol. Its IUPAC name is 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(4-fluorophenyl)-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-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
PubChem CID135656204
Molecular FormulaC16H13FN8O2
Molecular Weight368.33 g/mol
Exact Mass368.11
IUPAC Name2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
SMILESNc1nc(N)c(-c2c(-c3ccc(F)cc3)[nH]c3nc(N)[nH]c(=O)c23)c(=O)[nH]1
InChIInChI=1S/C16H13FN8O2/c17-6-3-1-5(2-4-6)10-7(8-11(18)22-15(19)24-13(8)26)9-12(21-10)23-16(20)25-14(9)27/h1-4H,(H5,18,19,22,24,26)(H4,20,21,23,25,27)
InChIKeyISGCPPSSONTVCI-UHFFFAOYSA-N
XLogP0.55
TPSA185.35 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.33
LogP ≤ 50.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(4-fluorophenyl)-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-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 135656204) is 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is Nc1nc(N)c(-c2c(-c3ccc(F)cc3)[nH]c3nc(N)[nH]c(=O)c23)c(=O)[nH]1.
What is the InChIKey of 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is ISGCPPSSONTVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN8O2/c17-6-3-1-5(2-4-6)10-7(8-11(18)22-15(19)24-13(8)26)9-12(21-10)23-16(20)25-14(9)27/h1-4H,(H5,18,19,22,24,26)(H4,20,21,23,25,27).
What are the key properties of 2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?
2-amino-5-(2,4-diamino-6-oxo-1H-pyrimidin-5-yl)-6-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 368.33 g/mol, XLogP of 0.55, 2 rotatable bonds, 6 hydrogen bond donors, and 7 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-(4-fluorophenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135656204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).