2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid

C79H73BBrCl4N27O14 — CID 157368840

IUPAC2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid
SMILESNc1nc(-c2ccncc2)c2[nH]c(=O)n(C3CCOCC3)c2n1.Nc1nc(Cl)c2[nH]c(=O)n(C3CCOCC3)c2n1.O=[N+]([O-])c1ccc(Cl)cc1Br.O=c1[nH]c2c(-c3ccncc3)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1.O=c1[nH]c2c(-c3ccncc3)nc(Nc3cc(Cl)ccc3[N+](=O)[O-])nc2n1C1CCOCC1.OB(O)c1ccncc1
InChIInChI=1S/C22H18ClN7O2.C21H18ClN7O4.C15H16N6O2.C10H12ClN5O2.C6H3BrClNO2.C5H6BNO2/c23-14-1-2-16-17(11-14)29(12-25-16)21-26-18(13-3-7-24-8-4-13)19-20(28-21)30(22(31)27-19)15-5-9-32-10-6-15;22-13-1-2-16(29(31)32)15(11-13)24-20-25-17(12-3-7-23-8-4-12)18-19(27-20)28(21(30)26-18)14-5-9-33-10-6-14;16-14-18-11(9-1-5-17-6-2-9)12-13(20-14)21(15(22)19-12)10-3-7-23-8-4-10;11-7-6-8(15-9(12)14-7)16(10(17)13-6)5-1-3-18-4-2-5;7-5-3-4(8)1-2-6(5)9(10)11;8-6(9)5-1-3-7-4-2-5/h1-4,7-8,11-12,15H,5-6,9-10H2,(H,27,31);1-4,7-8,11,14H,5-6,9-10H2,(H,26,30)(H,24,25,27);1-2,5-6,10H,3-4,7-8H2,(H,19,22)(H2,16,18,20);5H,1-4H2,(H,13,17)(H2,12,14,15);1-3H;1-4,8-9H
InChIKeyBJMXPULLFQOMHT-UHFFFAOYSA-N
MW1857.16 g/mol
LogP10.96
Rot. Bonds13

About 2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid

2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid (PubChem CID 157368840) has the molecular formula C79H73BBrCl4N27O14 and a molecular weight of 1857.16 g/mol. Its IUPAC name is 2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid.

Molecular Properties

Compound Name2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid
PubChem CID157368840
Molecular FormulaC79H73BBrCl4N27O14
Molecular Weight1857.16 g/mol
Exact Mass1853.39
IUPAC Name2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid
SMILESNc1nc(-c2ccncc2)c2[nH]c(=O)n(C3CCOCC3)c2n1.Nc1nc(Cl)c2[nH]c(=O)n(C3CCOCC3)c2n1.O=[N+]([O-])c1ccc(Cl)cc1Br.O=c1[nH]c2c(-c3ccncc3)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1.O=c1[nH]c2c(-c3ccncc3)nc(Nc3cc(Cl)ccc3[N+](=O)[O-])nc2n1C1CCOCC1.OB(O)c1ccncc1
InChIInChI=1S/C22H18ClN7O2.C21H18ClN7O4.C15H16N6O2.C10H12ClN5O2.C6H3BrClNO2.C5H6BNO2/c23-14-1-2-16-17(11-14)29(12-25-16)21-26-18(13-3-7-24-8-4-13)19-20(28-21)30(22(31)27-19)15-5-9-32-10-6-15;22-13-1-2-16(29(31)32)15(11-13)24-20-25-17(12-3-7-23-8-4-12)18-19(27-20)28(21(30)26-18)14-5-9-33-10-6-14;16-14-18-11(9-1-5-17-6-2-9)12-13(20-14)21(15(22)19-12)10-3-7-23-8-4-10;11-7-6-8(15-9(12)14-7)16(10(17)13-6)5-1-3-18-4-2-5;7-5-3-4(8)1-2-6(5)9(10)11;8-6(9)5-1-3-7-4-2-5/h1-4,7-8,11-12,15H,5-6,9-10H2,(H,27,31);1-4,7-8,11,14H,5-6,9-10H2,(H,26,30)(H,24,25,27);1-2,5-6,10H,3-4,7-8H2,(H,19,22)(H2,16,18,20);5H,1-4H2,(H,13,17)(H2,12,14,15);1-3H;1-4,8-9H
InChIKeyBJMXPULLFQOMHT-UHFFFAOYSA-N
XLogP10.96
TPSA551.39 Ų
H-Bond Donors9
H-Bond Acceptors35
Rotatable Bonds13
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001857.16
LogP ≤ 510.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-(7-bromo-4-chloro-1-ethylimidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-yl]carbamate;tert-butyl 4-[4-chloro-1-ethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]imidazo[4,5-c]pyridin-7-yl]piperazine-1-carboxylate;tert-butyl 4-[1-ethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,5-oxadiazol-3-yl]-4-phenylimidazo[4,5-c]pyridin-7-yl]piperazine-1-carboxylate;4-(1-ethyl-4-phenyl-7-piperazin-1-ylimidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-amine
CID 159869979
2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-8-methyl-9-(oxan-4-yl)-6-pyridin-4-ylpurine;6-chloro-8-methyl-9-(oxan-4-yl)purin-2-amine;N-(5-chloro-2-nitrophenyl)-8-methyl-9-(oxan-4-yl)-6-pyridin-4-ylpurin-2-amine;6-chloro-4-N-(oxan-4-yl)pyrimidine-2,4,5-triamine;8-methyl-9-(oxan-4-yl)-6-pyridin-4-ylpurin-2-amine;pyridin-4-ylboronic acid
CID 161979869

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid?
The IUPAC name of 2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid (CID 157368840) is 2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid.
What is the SMILES notation for 2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid?
The canonical SMILES for 2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid is Nc1nc(-c2ccncc2)c2[nH]c(=O)n(C3CCOCC3)c2n1.Nc1nc(Cl)c2[nH]c(=O)n(C3CCOCC3)c2n1.O=[N+]([O-])c1ccc(Cl)cc1Br.O=c1[nH]c2c(-c3ccncc3)nc(-n3cnc4ccc(Cl)cc43)nc2n1C1CCOCC1.O=c1[nH]c2c(-c3ccncc3)nc(Nc3cc(Cl)ccc3[N+](=O)[O-])nc2n1C1CCOCC1.OB(O)c1ccncc1.
What is the InChIKey of 2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid?
The InChIKey is BJMXPULLFQOMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN7O2.C21H18ClN7O4.C15H16N6O2.C10H12ClN5O2.C6H3BrClNO2.C5H6BNO2/c23-14-1-2-16-17(11-14)29(12-25-16)21-26-18(13-3-7-24-8-4-13)19-20(28-21)30(22(31)27-19)15-5-9-32-10-6-15;22-13-1-2-16(29(31)32)15(11-13)24-20-25-17(12-3-7-23-8-4-12)18-19(27-20)28(21(30)26-18)14-5-9-33-10-6-14;16-14-18-11(9-1-5-17-6-2-9)12-13(20-14)21(15(22)19-12)10-3-7-23-8-4-10;11-7-6-8(15-9(12)14-7)16(10(17)13-6)5-1-3-18-4-2-5;7-5-3-4(8)1-2-6(5)9(10)11;8-6(9)5-1-3-7-4-2-5/h1-4,7-8,11-12,15H,5-6,9-10H2,(H,27,31);1-4,7-8,11,14H,5-6,9-10H2,(H,26,30)(H,24,25,27);1-2,5-6,10H,3-4,7-8H2,(H,19,22)(H2,16,18,20);5H,1-4H2,(H,13,17)(H2,12,14,15);1-3H;1-4,8-9H.
What are the key properties of 2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid?
2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid has a molecular weight of 1857.16 g/mol, XLogP of 10.96, 13 rotatable bonds, 9 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-chloro-9-(oxan-4-yl)-7H-purin-8-one;2-amino-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-bromo-4-chloro-1-nitrobenzene;2-(6-chlorobenzimidazol-1-yl)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;2-(5-chloro-2-nitroanilino)-9-(oxan-4-yl)-6-pyridin-4-yl-7H-purin-8-one;pyridin-4-ylboronic acid is sourced from PubChem (CID 157368840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).