2-amino-7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzonitrile;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile

C70H46ClF3N14O12 — CID 158111413

About 2-amino-7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzonitrile;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile

2-amino-7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzonitrile;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile (PubChem CID 158111413) has the molecular formula C70H46ClF3N14O12 and a molecular weight of 1367.67 g/mol. Its IUPAC name is 2-amino-7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzonitrile;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-amino-7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzonitrile;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile
• PubChem CID: 158111413
• Molecular Formula: C70H46ClF3N14O12
• Molecular Weight: 1367.67 g/mol
• Exact Mass: 1366.31
• IUPAC Name: 2-amino-7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzonitrile;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile
• SMILES: N#Cc1ccc(CC2OC(=O)c3c(-c4ccco4)nc(N)nc32)cc1.N#Cc1ccc(CC2OC(=O)c3c(-c4ccco4)nc(N)nc32)cc1F.Nc1nc(-c2ccco2)c2c(n1)C(Cc1ccc(Cl)cc1F)OC2=O.Nc1nc(-c2ccco2)c2c(n1)C(Cc1ccccc1F)OC2=O
• InChI: InChI=1S/C18H11FN4O3.C18H12N4O3.C17H11ClFN3O3.C17H12FN3O3/c19-11-6-9(3-4-10(11)8-20)7-13-16-14(17(24)26-13)15(22-18(21)23-16)12-2-1-5-25-12;19-9-11-5-3-10(4-6-11)8-13-16-14(17(23)25-13)15(21-18(20)22-16)12-2-1-7-24-12;18-9-4-3-8(10(19)7-9)6-12-15-13(16(23)25-12)14(21-17(20)22-15)11-2-1-5-24-11;18-10-5-2-1-4-9(10)8-12-15-13(16(22)24-12)14(20-17(19)21-15)11-6-3-7-23-11/h1-6,13H,7H2,(H2,21,22,23);1-7,13H,8H2,(H2,20,21,22);1-5,7,12H,6H2,(H2,20,21,22);1-7,12H,8H2,(H2,19,20,21)
• InChIKey: FQMCUHRXXDSXAU-UHFFFAOYSA-N
• XLogP: 11.91
• TPSA: 412.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.67
LogP ≤ 5	11.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzonitrile;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile?

The IUPAC name of 2-amino-7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzonitrile;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile (CID 158111413) is 2-amino-7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzonitrile;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile.

What is the SMILES notation for 2-amino-7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzonitrile;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile?

The canonical SMILES for 2-amino-7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzonitrile;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile is N#Cc1ccc(CC2OC(=O)c3c(-c4ccco4)nc(N)nc32)cc1.N#Cc1ccc(CC2OC(=O)c3c(-c4ccco4)nc(N)nc32)cc1F.Nc1nc(-c2ccco2)c2c(n1)C(Cc1ccc(Cl)cc1F)OC2=O.Nc1nc(-c2ccco2)c2c(n1)C(Cc1ccccc1F)OC2=O.

What is the InChIKey of 2-amino-7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzonitrile;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile?

The InChIKey is FQMCUHRXXDSXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11FN4O3.C18H12N4O3.C17H11ClFN3O3.C17H12FN3O3/c19-11-6-9(3-4-10(11)8-20)7-13-16-14(17(24)26-13)15(22-18(21)23-16)12-2-1-5-25-12;19-9-11-5-3-10(4-6-11)8-13-16-14(17(23)25-13)15(21-18(20)22-16)12-2-1-7-24-12;18-9-4-3-8(10(19)7-9)6-12-15-13(16(23)25-12)14(21-17(20)22-15)11-2-1-5-24-11;18-10-5-2-1-4-9(10)8-12-15-13(16(22)24-12)14(20-17(19)21-15)11-6-3-7-23-11/h1-6,13H,7H2,(H2,21,22,23);1-7,13H,8H2,(H2,20,21,22);1-5,7,12H,6H2,(H2,20,21,22);1-7,12H,8H2,(H2,19,20,21).

What are the key properties of 2-amino-7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzonitrile;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile?

2-amino-7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzonitrile;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile has a molecular weight of 1367.67 g/mol, XLogP of 11.91, 12 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[(4-chloro-2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;2-amino-7-[(2-fluorophenyl)methyl]-4-(furan-2-yl)-7H-furo[3,4-d]pyrimidin-5-one;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]benzonitrile;4-[[2-amino-4-(furan-2-yl)-5-oxo-7H-furo[3,4-d]pyrimidin-7-yl]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 158111413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).