3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine

C105H116Br2N36O16 — CID 161080345

IUPAC3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine
SMILESC1CCNC1.CCn1c(=O)n(Cc2cccc(C#N)c2)c2nc(OCCOC)nc(N)c21.CCn1c(=O)n(Cc2cccc(C=O)c2)c2nc(OCCOC)nc(N)c21.COCCOc1nc(N)c2[nH]cnc2n1.COCCOc1nc(N)c2nc(Br)n(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2ncn(Cc3cccc(C#N)c3)c2n1.N#Cc1cccc(CBr)c1
InChIInChI=1S/C18H20N6O3.C18H21N5O4.C17H18N6O3.C16H15BrN6O2.C16H16N6O2.C8H6BrN.C8H11N5O2.C4H9N/c1-3-23-14-15(20)21-17(27-8-7-26-2)22-16(14)24(18(23)25)11-13-6-4-5-12(9-13)10-19;1-3-22-14-15(19)20-17(27-8-7-26-2)21-16(14)23(18(22)25)10-12-5-4-6-13(9-12)11-24;1-24-6-7-26-16-21-14(19)13-15(22-16)23(17(20-13)25-2)10-12-5-3-4-11(8-12)9-18;1-24-5-6-25-16-21-13(19)12-14(22-16)23(15(17)20-12)9-11-4-2-3-10(7-11)8-18;1-23-5-6-24-16-20-14(18)13-15(21-16)22(10-19-13)9-12-4-2-3-11(7-12)8-17;9-5-7-2-1-3-8(4-7)6-10;1-14-2-3-15-8-12-6(9)5-7(13-8)11-4-10-5;1-2-4-5-3-1/h4-6,9H,3,7-8,11H2,1-2H3,(H2,20,21,22);4-6,9,11H,3,7-8,10H2,1-2H3,(H2,19,20,21);3-5,8H,6-7,10H2,1-2H3,(H2,19,21,22);2-4,7H,5-6,9H2,1H3,(H2,19,21,22);2-4,7,10H,5-6,9H2,1H3,(H2,18,20,21);1-4H,5H2;4H,2-3H2,1H3,(H3,9,10,11,12,13);5H,1-4H2
InChIKeyUFVFJOUQOGRLBL-UHFFFAOYSA-N
MW2298.13 g/mol
LogP9.84
Rot. Bonds39

About 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine

3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine (PubChem CID 161080345) has the molecular formula C105H116Br2N36O16 and a molecular weight of 2298.13 g/mol. Its IUPAC name is 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine.

Molecular Properties

Compound Name3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine
PubChem CID161080345
Molecular FormulaC105H116Br2N36O16
Molecular Weight2298.13 g/mol
Exact Mass2294.77
IUPAC Name3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine
SMILESC1CCNC1.CCn1c(=O)n(Cc2cccc(C#N)c2)c2nc(OCCOC)nc(N)c21.CCn1c(=O)n(Cc2cccc(C=O)c2)c2nc(OCCOC)nc(N)c21.COCCOc1nc(N)c2[nH]cnc2n1.COCCOc1nc(N)c2nc(Br)n(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2ncn(Cc3cccc(C#N)c3)c2n1.N#Cc1cccc(CBr)c1
InChIInChI=1S/C18H20N6O3.C18H21N5O4.C17H18N6O3.C16H15BrN6O2.C16H16N6O2.C8H6BrN.C8H11N5O2.C4H9N/c1-3-23-14-15(20)21-17(27-8-7-26-2)22-16(14)24(18(23)25)11-13-6-4-5-12(9-13)10-19;1-3-22-14-15(19)20-17(27-8-7-26-2)21-16(14)23(18(22)25)10-12-5-4-6-13(9-12)11-24;1-24-6-7-26-16-21-14(19)13-15(22-16)23(17(20-13)25-2)10-12-5-3-4-11(8-12)9-18;1-24-5-6-25-16-21-13(19)12-14(22-16)23(15(17)20-12)9-11-4-2-3-10(7-11)8-18;1-23-5-6-24-16-20-14(18)13-15(21-16)22(10-19-13)9-12-4-2-3-11(7-12)8-17;9-5-7-2-1-3-8(4-7)6-10;1-14-2-3-15-8-12-6(9)5-7(13-8)11-4-10-5;1-2-4-5-3-1/h4-6,9H,3,7-8,11H2,1-2H3,(H2,20,21,22);4-6,9,11H,3,7-8,10H2,1-2H3,(H2,19,20,21);3-5,8H,6-7,10H2,1-2H3,(H2,19,21,22);2-4,7H,5-6,9H2,1H3,(H2,19,21,22);2-4,7,10H,5-6,9H2,1H3,(H2,18,20,21);1-4H,5H2;4H,2-3H2,1H3,(H3,9,10,11,12,13);5H,1-4H2
InChIKeyUFVFJOUQOGRLBL-UHFFFAOYSA-N
XLogP9.84
TPSA714.84 Ų
H-Bond Donors8
H-Bond Acceptors51
Rotatable Bonds39
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002298.13
LogP ≤ 59.84
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

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

Analyze 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine?
The IUPAC name of 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine (CID 161080345) is 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine.
What is the SMILES notation for 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine?
The canonical SMILES for 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine is C1CCNC1.CCn1c(=O)n(Cc2cccc(C#N)c2)c2nc(OCCOC)nc(N)c21.CCn1c(=O)n(Cc2cccc(C=O)c2)c2nc(OCCOC)nc(N)c21.COCCOc1nc(N)c2[nH]cnc2n1.COCCOc1nc(N)c2nc(Br)n(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2nc(OC)n(Cc3cccc(C#N)c3)c2n1.COCCOc1nc(N)c2ncn(Cc3cccc(C#N)c3)c2n1.N#Cc1cccc(CBr)c1.
What is the InChIKey of 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine?
The InChIKey is UFVFJOUQOGRLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3.C18H21N5O4.C17H18N6O3.C16H15BrN6O2.C16H16N6O2.C8H6BrN.C8H11N5O2.C4H9N/c1-3-23-14-15(20)21-17(27-8-7-26-2)22-16(14)24(18(23)25)11-13-6-4-5-12(9-13)10-19;1-3-22-14-15(19)20-17(27-8-7-26-2)21-16(14)23(18(22)25)10-12-5-4-6-13(9-12)11-24;1-24-6-7-26-16-21-14(19)13-15(22-16)23(17(20-13)25-2)10-12-5-3-4-11(8-12)9-18;1-24-5-6-25-16-21-13(19)12-14(22-16)23(15(17)20-12)9-11-4-2-3-10(7-11)8-18;1-23-5-6-24-16-20-14(18)13-15(21-16)22(10-19-13)9-12-4-2-3-11(7-12)8-17;9-5-7-2-1-3-8(4-7)6-10;1-14-2-3-15-8-12-6(9)5-7(13-8)11-4-10-5;1-2-4-5-3-1/h4-6,9H,3,7-8,11H2,1-2H3,(H2,20,21,22);4-6,9,11H,3,7-8,10H2,1-2H3,(H2,19,20,21);3-5,8H,6-7,10H2,1-2H3,(H2,19,21,22);2-4,7H,5-6,9H2,1H3,(H2,19,21,22);2-4,7,10H,5-6,9H2,1H3,(H2,18,20,21);1-4H,5H2;4H,2-3H2,1H3,(H3,9,10,11,12,13);5H,1-4H2.
What are the key properties of 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine?
3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine has a molecular weight of 2298.13 g/mol, XLogP of 9.84, 39 rotatable bonds, 8 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-amino-8-bromo-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzaldehyde;3-[[6-amino-7-ethyl-2-(2-methoxyethoxy)-8-oxopurin-9-yl]methyl]benzonitrile;3-[[6-amino-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-[[6-amino-8-methoxy-2-(2-methoxyethoxy)purin-9-yl]methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-(2-methoxyethoxy)-7H-purin-6-amine;pyrrolidine is sourced from PubChem (CID 161080345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).