3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine

C87H93Br2F3N30O14 — CID 159749441

About 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine

3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine (PubChem CID 159749441) has the molecular formula C87H93Br2F3N30O14 and a molecular weight of 1999.70 g/mol. Its IUPAC name is 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine.

Molecular Properties

• Compound Name: 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine
• PubChem CID: 159749441
• Molecular Formula: C87H93Br2F3N30O14
• Molecular Weight: 1999.70 g/mol
• Exact Mass: 1996.58
• IUPAC Name: 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine
• SMILES: COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCC4)ccc3OC)c2n1.COCCOc1nc(N)c2[nH]cnc2n1.COCCOc1nc(N)c2nc(Br)n(Cc3cc(C#N)ccc3F)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cc(C#N)ccc3OC)c2n1.COCCOc1nc(N)c2ncn(Cc3cc(C#N)ccc3F)c2n1.N#Cc1ccc(F)c(CBr)c1
• InChI: InChI=1S/C21H28N6O4.C18H20N6O4.C16H14BrFN6O2.C16H15FN6O2.C8H5BrFN.C8H11N5O2/c1-29-9-10-31-20-24-18(22)17-19(25-20)27(21(28)23-17)13-15-11-14(5-6-16(15)30-2)12-26-7-3-4-8-26;1-25-6-7-28-17-22-15(20)14-16(23-17)24(18(21-14)27-3)10-12-8-11(9-19)4-5-13(12)26-2;1-25-4-5-26-16-22-13(20)12-14(23-16)24(15(17)21-12)8-10-6-9(7-19)2-3-11(10)18;1-24-4-5-25-16-21-14(19)13-15(22-16)23(9-20-13)8-11-6-10(7-18)2-3-12(11)17;9-4-7-3-6(5-11)1-2-8(7)10;1-14-2-3-15-8-12-6(9)5-7(13-8)11-4-10-5/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,23,28)(H2,22,24,25);4-5,8H,6-7,10H2,1-3H3,(H2,20,22,23);2-3,6H,4-5,8H2,1H3,(H2,20,22,23);2-3,6,9H,4-5,8H2,1H3,(H2,19,21,22);1-3H,4H2;4H,2-3H2,1H3,(H3,9,10,11,12,13)
• InChIKey: NDLSRTNWPZCXKK-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 597.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 42
• Rotatable Bonds: 34
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1999.70
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine?

The IUPAC name of 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine (CID 159749441) is 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine.

What is the SMILES notation for 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine?

The canonical SMILES for 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine is COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCC4)ccc3OC)c2n1.COCCOc1nc(N)c2[nH]cnc2n1.COCCOc1nc(N)c2nc(Br)n(Cc3cc(C#N)ccc3F)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cc(C#N)ccc3OC)c2n1.COCCOc1nc(N)c2ncn(Cc3cc(C#N)ccc3F)c2n1.N#Cc1ccc(F)c(CBr)c1.

What is the InChIKey of 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine?

The InChIKey is NDLSRTNWPZCXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4.C18H20N6O4.C16H14BrFN6O2.C16H15FN6O2.C8H5BrFN.C8H11N5O2/c1-29-9-10-31-20-24-18(22)17-19(25-20)27(21(28)23-17)13-15-11-14(5-6-16(15)30-2)12-26-7-3-4-8-26;1-25-6-7-28-17-22-15(20)14-16(23-17)24(18(21-14)27-3)10-12-8-11(9-19)4-5-13(12)26-2;1-25-4-5-26-16-22-13(20)12-14(23-16)24(15(17)21-12)8-10-6-9(7-19)2-3-11(10)18;1-24-4-5-25-16-21-14(19)13-15(22-16)23(9-20-13)8-11-6-10(7-18)2-3-12(11)17;9-4-7-3-6(5-11)1-2-8(7)10;1-14-2-3-15-8-12-6(9)5-7(13-8)11-4-10-5/h5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,23,28)(H2,22,24,25);4-5,8H,6-7,10H2,1-3H3,(H2,20,22,23);2-3,6H,4-5,8H2,1H3,(H2,20,22,23);2-3,6,9H,4-5,8H2,1H3,(H2,19,21,22);1-3H,4H2;4H,2-3H2,1H3,(H3,9,10,11,12,13).

What are the key properties of 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine?

3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine has a molecular weight of 1999.70 g/mol, XLogP of 9.05, 34 rotatable bonds, 7 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-fluorobenzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]-4-methoxybenzonitrile;3-(bromomethyl)-4-fluorobenzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine is sourced from PubChem (CID 159749441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).