N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine

C100H99ClN30O2 — CID 160831908

IUPACN-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
SMILESCc1cccc(-n2cnc3c(NCc4cccc5ccccc45)nc(N4CCOCC4)nc32)c1.Cc1cccc(-n2cnc3c(NCc4nc5c(Cl)cccc5[nH]4)nc(N4CCOCC4)nc32)c1.Cc1cccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCCC4)nc32)c1.Cc1cccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCCCC4)nc32)c1
InChIInChI=1S/C27H26N6O.C25H26N8.C24H23ClN8O.C24H24N8/c1-19-6-4-10-22(16-19)33-18-29-24-25(30-27(31-26(24)33)32-12-14-34-15-13-32)28-17-21-9-5-8-20-7-2-3-11-23(20)21;1-17-8-7-9-18(14-17)33-16-27-22-23(26-15-21-28-19-10-3-4-11-20(19)29-21)30-25(31-24(22)33)32-12-5-2-6-13-32;1-15-4-2-5-16(12-15)33-14-27-21-22(30-24(31-23(21)33)32-8-10-34-11-9-32)26-13-19-28-18-7-3-6-17(25)20(18)29-19;1-16-7-6-8-17(13-16)32-15-26-21-22(29-24(30-23(21)32)31-11-4-5-12-31)25-14-20-27-18-9-2-3-10-19(18)28-20/h2-11,16,18H,12-15,17H2,1H3,(H,28,30,31);3-4,7-11,14,16H,2,5-6,12-13,15H2,1H3,(H,28,29)(H,26,30,31);2-7,12,14H,8-11,13H2,1H3,(H,28,29)(H,26,30,31);2-3,6-10,13,15H,4-5,11-12,14H2,1H3,(H,27,28)(H,25,29,30)
InChIKeySGXGILUDUITLNV-UHFFFAOYSA-N
MW1788.55 g/mol
LogP17.64
Rot. Bonds20

About N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine

N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine (PubChem CID 160831908) has the molecular formula C100H99ClN30O2 and a molecular weight of 1788.55 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
PubChem CID160831908
Molecular FormulaC100H99ClN30O2
Molecular Weight1788.55 g/mol
Exact Mass1786.83
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
SMILESCc1cccc(-n2cnc3c(NCc4cccc5ccccc45)nc(N4CCOCC4)nc32)c1.Cc1cccc(-n2cnc3c(NCc4nc5c(Cl)cccc5[nH]4)nc(N4CCOCC4)nc32)c1.Cc1cccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCCC4)nc32)c1.Cc1cccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCCCC4)nc32)c1
InChIInChI=1S/C27H26N6O.C25H26N8.C24H23ClN8O.C24H24N8/c1-19-6-4-10-22(16-19)33-18-29-24-25(30-27(31-26(24)33)32-12-14-34-15-13-32)28-17-21-9-5-8-20-7-2-3-11-23(20)21;1-17-8-7-9-18(14-17)33-16-27-22-23(26-15-21-28-19-10-3-4-11-20(19)29-21)30-25(31-24(22)33)32-12-5-2-6-13-32;1-15-4-2-5-16(12-15)33-14-27-21-22(30-24(31-23(21)33)32-8-10-34-11-9-32)26-13-19-28-18-7-3-6-17(25)20(18)29-19;1-16-7-6-8-17(13-16)32-15-26-21-22(29-24(30-23(21)32)31-11-4-5-12-31)25-14-20-27-18-9-2-3-10-19(18)28-20/h2-11,16,18H,12-15,17H2,1H3,(H,28,30,31);3-4,7-11,14,16H,2,5-6,12-13,15H2,1H3,(H,28,29)(H,26,30,31);2-7,12,14H,8-11,13H2,1H3,(H,28,29)(H,26,30,31);2-3,6-10,13,15H,4-5,11-12,14H2,1H3,(H,27,28)(H,25,29,30)
InChIKeySGXGILUDUITLNV-UHFFFAOYSA-N
XLogP17.64
TPSA339.98 Ų
H-Bond Donors7
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001788.55
LogP ≤ 517.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1029

Analyze N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine with MolForge

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Related Compounds

9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine
CID 118410510
2-(3-aminoazetidin-1-yl)-N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)purin-6-amine
CID 118410521
N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
CID 50930765
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-(2-morpholin-4-ylethyl)purin-6-amine
CID 50930759
N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine
CID 45100444
N-(1H-benzimidazol-2-ylmethyl)-2-morpholin-4-yl-7H-purin-6-amine;N-(1H-benzo[f]benzimidazol-2-ylmethyl)-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;N-[(4-bromo-6-methyl-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-thiophen-3-ylpurin-6-amine;2-morpholin-4-yl-N-[(4-nitro-1H-benzimidazol-2-yl)methyl]-9-thiophen-3-ylpurin-6-amine
CID 160694297
9-(4-aminophenyl)-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-ylpurin-6-amine
CID 78333447
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(5-methyl-1,2-oxazol-3-yl)-2-morpholin-4-ylpurin-6-amine
CID 146254109
N-[(4-fluoro-5-methoxy-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine;2,2,2-trifluoroacetic acid
CID 73265156
9-[1-(difluoromethyl)pyrazol-4-yl]-N-[(5,6-dimethyl-1H-benzimidazol-2-yl)methyl]-2-piperidin-1-ylpurin-6-amine
CID 153362453
2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130229634
N-(1H-benzimidazol-2-ylmethyl)-9-(furan-3-yl)-2-piperazin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-(4-methylpiperazin-1-yl)purin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-2-(3-methylpiperazin-1-yl)-9-thiophen-3-ylpurin-6-amine;9-(furan-3-yl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-2-piperazin-1-ylpurin-6-amine
CID 158915751

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine (CID 160831908) is N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine is Cc1cccc(-n2cnc3c(NCc4cccc5ccccc45)nc(N4CCOCC4)nc32)c1.Cc1cccc(-n2cnc3c(NCc4nc5c(Cl)cccc5[nH]4)nc(N4CCOCC4)nc32)c1.Cc1cccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCCC4)nc32)c1.Cc1cccc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCCCC4)nc32)c1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine?
The InChIKey is SGXGILUDUITLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O.C25H26N8.C24H23ClN8O.C24H24N8/c1-19-6-4-10-22(16-19)33-18-29-24-25(30-27(31-26(24)33)32-12-14-34-15-13-32)28-17-21-9-5-8-20-7-2-3-11-23(20)21;1-17-8-7-9-18(14-17)33-16-27-22-23(26-15-21-28-19-10-3-4-11-20(19)29-21)30-25(31-24(22)33)32-12-5-2-6-13-32;1-15-4-2-5-16(12-15)33-14-27-21-22(30-24(31-23(21)33)32-8-10-34-11-9-32)26-13-19-28-18-7-3-6-17(25)20(18)29-19;1-16-7-6-8-17(13-16)32-15-26-21-22(29-24(30-23(21)32)31-11-4-5-12-31)25-14-20-27-18-9-2-3-10-19(18)28-20/h2-11,16,18H,12-15,17H2,1H3,(H,28,30,31);3-4,7-11,14,16H,2,5-6,12-13,15H2,1H3,(H,28,29)(H,26,30,31);2-7,12,14H,8-11,13H2,1H3,(H,28,29)(H,26,30,31);2-3,6-10,13,15H,4-5,11-12,14H2,1H3,(H,27,28)(H,25,29,30).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine?
N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine has a molecular weight of 1788.55 g/mol, XLogP of 17.64, 20 rotatable bonds, 7 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-piperidin-1-ylpurin-6-amine;N-(1H-benzimidazol-2-ylmethyl)-9-(3-methylphenyl)-2-pyrrolidin-1-ylpurin-6-amine;N-[(4-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-methylphenyl)-2-morpholin-4-ylpurin-6-amine;9-(3-methylphenyl)-2-morpholin-4-yl-N-(naphthalen-1-ylmethyl)purin-6-amine is sourced from PubChem (CID 160831908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).