6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine

C65H67BrCl2N24O3 — CID 158904724

About 6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine

6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine (PubChem CID 158904724) has the molecular formula C65H67BrCl2N24O3 and a molecular weight of 1383.23 g/mol. Its IUPAC name is 6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine.

Molecular Properties

• Compound Name: 6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine
• PubChem CID: 158904724
• Molecular Formula: C65H67BrCl2N24O3
• Molecular Weight: 1383.23 g/mol
• Exact Mass: 1380.44
• IUPAC Name: 6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine
• SMILES: CCCCOc1nc(N)c2c(n1)n(Cc1cccc(CN3CCCC3)c1)c(=O)n2C.CCCCOc1nc(N)c2ncn(Cc3cccc(C#N)c3)c2n1.N#Cc1cccc(CBr)c1.N#Cc1cccc(Cn2cnc3c(N)nc(Cl)nc32)c1.Nc1nc(Cl)nc2nc[nH]c12
• InChI: InChI=1S/C22H30N6O2.C17H18N6O.C13H9ClN6.C8H6BrN.C5H4ClN5/c1-3-4-12-30-21-24-19(23)18-20(25-21)28(22(29)26(18)2)15-17-9-7-8-16(13-17)14-27-10-5-6-11-27;1-2-3-7-24-17-21-15(19)14-16(22-17)23(11-20-14)10-13-6-4-5-12(8-13)9-18;14-13-18-11(16)10-12(19-13)20(7-17-10)6-9-3-1-2-8(4-9)5-15;9-5-7-2-1-3-8(4-7)6-10;6-5-10-3(7)2-4(11-5)9-1-8-2/h7-9,13H,3-6,10-12,14-15H2,1-2H3,(H2,23,24,25);4-6,8,11H,2-3,7,10H2,1H3,(H2,19,21,22);1-4,7H,6H2,(H2,16,18,19);1-4H,5H2;1H,(H3,7,8,9,10,11)
• InChIKey: JFXBRTHFTFNCJG-UHFFFAOYSA-N
• XLogP: 10.07
• TPSA: 391.52 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1383.23
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

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 6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine?

The IUPAC name of 6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine (CID 158904724) is 6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine.

What is the SMILES notation for 6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine?

The canonical SMILES for 6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine is CCCCOc1nc(N)c2c(n1)n(Cc1cccc(CN3CCCC3)c1)c(=O)n2C.CCCCOc1nc(N)c2ncn(Cc3cccc(C#N)c3)c2n1.N#Cc1cccc(CBr)c1.N#Cc1cccc(Cn2cnc3c(N)nc(Cl)nc32)c1.Nc1nc(Cl)nc2nc[nH]c12.

What is the InChIKey of 6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine?

The InChIKey is JFXBRTHFTFNCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O2.C17H18N6O.C13H9ClN6.C8H6BrN.C5H4ClN5/c1-3-4-12-30-21-24-19(23)18-20(25-21)28(22(29)26(18)2)15-17-9-7-8-16(13-17)14-27-10-5-6-11-27;1-2-3-7-24-17-21-15(19)14-16(22-17)23(11-20-14)10-13-6-4-5-12(8-13)9-18;14-13-18-11(16)10-12(19-13)20(7-17-10)6-9-3-1-2-8(4-9)5-15;9-5-7-2-1-3-8(4-7)6-10;6-5-10-3(7)2-4(11-5)9-1-8-2/h7-9,13H,3-6,10-12,14-15H2,1-2H3,(H2,23,24,25);4-6,8,11H,2-3,7,10H2,1H3,(H2,19,21,22);1-4,7H,6H2,(H2,16,18,19);1-4H,5H2;1H,(H3,7,8,9,10,11).

What are the key properties of 6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine?

6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine has a molecular weight of 1383.23 g/mol, XLogP of 10.07, 17 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-butoxy-7-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;3-[(6-amino-2-butoxypurin-9-yl)methyl]benzonitrile;3-[(6-amino-2-chloropurin-9-yl)methyl]benzonitrile;3-(bromomethyl)benzonitrile;2-chloro-7H-purin-6-amine is sourced from PubChem (CID 158904724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).