6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one

C20H21FN4O2 — CID 169118547

IUPAC6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one
SMILESCCCCCn1ccc2cc(-c3nc(N)c4c(n3)COC4)c(F)cc2c1=O
InChIInChI=1S/C20H21FN4O2/c1-2-3-4-6-25-7-5-12-8-14(16(21)9-13(12)20(25)26)19-23-17-11-27-10-15(17)18(22)24-19/h5,7-9H,2-4,6,10-11H2,1H3,(H2,22,23,24)
InChIKeyMKUCICUZVMQTEY-UHFFFAOYSA-N
MW368.41 g/mol
LogP3.40
Rot. Bonds5

About 6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one

6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one (PubChem CID 169118547) has the molecular formula C20H21FN4O2 and a molecular weight of 368.41 g/mol. Its IUPAC name is 6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one.

Molecular Properties

Compound Name6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one
PubChem CID169118547
Molecular FormulaC20H21FN4O2
Molecular Weight368.41 g/mol
Exact Mass368.16
IUPAC Name6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one
SMILESCCCCCn1ccc2cc(-c3nc(N)c4c(n3)COC4)c(F)cc2c1=O
InChIInChI=1S/C20H21FN4O2/c1-2-3-4-6-25-7-5-12-8-14(16(21)9-13(12)20(25)26)19-23-17-11-27-10-15(17)18(22)24-19/h5,7-9H,2-4,6,10-11H2,1H3,(H2,22,23,24)
InChIKeyMKUCICUZVMQTEY-UHFFFAOYSA-N
XLogP3.40
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one?
The IUPAC name of 6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one (CID 169118547) is 6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one.
What is the SMILES notation for 6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one?
The canonical SMILES for 6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one is CCCCCn1ccc2cc(-c3nc(N)c4c(n3)COC4)c(F)cc2c1=O.
What is the InChIKey of 6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one?
The InChIKey is MKUCICUZVMQTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O2/c1-2-3-4-6-25-7-5-12-8-14(16(21)9-13(12)20(25)26)19-23-17-11-27-10-15(17)18(22)24-19/h5,7-9H,2-4,6,10-11H2,1H3,(H2,22,23,24).
What are the key properties of 6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one?
6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one has a molecular weight of 368.41 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-amino-5,7-dihydrofuro[3,4-d]pyrimidin-2-yl)-7-fluoro-2-pentylisoquinolin-1-one is sourced from PubChem (CID 169118547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).