N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine

C46H40ClF4N17O — CID 157089885

IUPACN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine
SMILESFc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1.Fc1cccc(-n2cnc3c(NCc4nc5ccc(Cl)cc5[nH]4)nc(N4CCNCC4)nc32)c1
InChIInChI=1S/C23H21ClFN9.C23H19F3N8O/c24-14-4-5-17-18(10-14)30-19(29-17)12-27-21-20-22(32-23(31-21)33-8-6-26-7-9-33)34(13-28-20)16-3-1-2-15(25)11-16;24-13-2-1-3-14(10-13)34-12-28-20-21(31-23(32-22(20)34)33-6-8-35-9-7-33)27-11-17-29-16-5-4-15(25)18(26)19(16)30-17/h1-5,10-11,13,26H,6-9,12H2,(H,29,30)(H,27,31,32);1-5,10,12H,6-9,11H2,(H,29,30)(H,27,31,32)
InChIKeyAENRZHXWWBHLMZ-UHFFFAOYSA-N
MW958.39 g/mol
LogP7.06
Rot. Bonds10

About N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine

N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine (PubChem CID 157089885) has the molecular formula C46H40ClF4N17O and a molecular weight of 958.39 g/mol. Its IUPAC name is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine.

Molecular Properties

Compound NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine
PubChem CID157089885
Molecular FormulaC46H40ClF4N17O
Molecular Weight958.39 g/mol
Exact Mass957.32
IUPAC NameN-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine
SMILESFc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1.Fc1cccc(-n2cnc3c(NCc4nc5ccc(Cl)cc5[nH]4)nc(N4CCNCC4)nc32)c1
InChIInChI=1S/C23H21ClFN9.C23H19F3N8O/c24-14-4-5-17-18(10-14)30-19(29-17)12-27-21-20-22(32-23(31-21)33-8-6-26-7-9-33)34(13-28-20)16-3-1-2-15(25)11-16;24-13-2-1-3-14(10-13)34-12-28-20-21(31-23(32-22(20)34)33-6-8-35-9-7-33)27-11-17-29-16-5-4-15(25)18(26)19(16)30-17/h1-5,10-11,13,26H,6-9,12H2,(H,29,30)(H,27,31,32);1-5,10,12H,6-9,11H2,(H,29,30)(H,27,31,32)
InChIKeyAENRZHXWWBHLMZ-UHFFFAOYSA-N
XLogP7.06
TPSA196.36 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.39
LogP ≤ 57.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine with MolForge

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Related Compounds

N-((6,7-Difluoro-1H-benzo[d]imidazol-2-yl)methyl)-9-(3-fluorophenyl)-2-morpholino-9H-purin-6-amine
CID 60196195
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
CID 78333498
6-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-N-(3-morpholin-4-ylpropyl)purine-2,6-diamine
CID 145964328
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(4-fluorophenyl)-2-morpholin-4-ylpurin-6-amine
CID 145964414
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(2,4-difluorophenyl)-2-morpholin-4-ylpurin-6-amine
CID 145965387
6-N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,6-diamine
CID 145965775
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-2-ylpurin-6-amine
CID 145967749
N-[(5,6-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
CID 145968214
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(2-fluoro-4-pyridinyl)-2-morpholin-4-ylpurin-6-amine
CID 145969180
N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-3-ylpurin-6-amine
CID 145970533
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-2-morpholin-4-yl-9-pyridin-4-ylpurin-6-amine
CID 145970740
N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(2,5-difluorophenyl)-2-morpholin-4-ylpurin-6-amine
CID 145973222

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine?
The IUPAC name of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine (CID 157089885) is N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine.
What is the SMILES notation for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine?
The canonical SMILES for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine is Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1.Fc1cccc(-n2cnc3c(NCc4nc5ccc(Cl)cc5[nH]4)nc(N4CCNCC4)nc32)c1.
What is the InChIKey of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine?
The InChIKey is AENRZHXWWBHLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFN9.C23H19F3N8O/c24-14-4-5-17-18(10-14)30-19(29-17)12-27-21-20-22(32-23(31-21)33-8-6-26-7-9-33)34(13-28-20)16-3-1-2-15(25)11-16;24-13-2-1-3-14(10-13)34-12-28-20-21(31-23(32-22(20)34)33-6-8-35-9-7-33)27-11-17-29-16-5-4-15(25)18(26)19(16)30-17/h1-5,10-11,13,26H,6-9,12H2,(H,29,30)(H,27,31,32);1-5,10,12H,6-9,11H2,(H,29,30)(H,27,31,32).
What are the key properties of N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine?
N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine has a molecular weight of 958.39 g/mol, XLogP of 7.06, 10 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-piperazin-1-ylpurin-6-amine;N-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]-9-(3-fluorophenyl)-2-morpholin-4-ylpurin-6-amine is sourced from PubChem (CID 157089885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).