2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine

C113H122F5N31OS — CID 160532641

IUPAC2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine
SMILESCC(C)Cn1c(Nc2ccccc2F)nc2cnc(NCCCc3ccccc3)nc21.Fc1ccccc1Nc1nc2cnc(NC3CCCC3)nc2n1-c1ccccc1.Fc1ccccc1Nc1nc2cnc(NC3CCCCC3)nc2n1-c1ccccc1.Fc1ccccc1Nc1nc2cnc(NCCN3CCOCC3)nc2n1C1CCCC1.Fc1ccccc1Nc1nc2cnc(NCCc3cccs3)nc2n1C1CCCC1
InChIInChI=1S/C24H27FN6.C23H23FN6.C22H28FN7O.C22H23FN6S.C22H21FN6/c1-17(2)16-31-22-21(29-24(31)28-20-13-7-6-12-19(20)25)15-27-23(30-22)26-14-8-11-18-9-4-3-5-10-18;24-18-13-7-8-14-19(18)27-23-28-20-15-25-22(26-16-9-3-1-4-10-16)29-21(20)30(23)17-11-5-2-6-12-17;23-17-7-3-4-8-18(17)26-22-27-19-15-25-21(24-9-10-29-11-13-31-14-12-29)28-20(19)30(22)16-5-1-2-6-16;23-17-9-3-4-10-18(17)26-22-27-19-14-25-21(24-12-11-16-8-5-13-30-16)28-20(19)29(22)15-6-1-2-7-15;23-17-12-6-7-13-18(17)26-22-27-19-14-24-21(25-15-8-4-5-9-15)28-20(19)29(22)16-10-2-1-3-11-16/h3-7,9-10,12-13,15,17H,8,11,14,16H2,1-2H3,(H,28,29)(H,26,27,30);2,5-8,11-16H,1,3-4,9-10H2,(H,27,28)(H,25,26,29);3-4,7-8,15-16H,1-2,5-6,9-14H2,(H,26,27)(H,24,25,28);3-5,8-10,13-15H,1-2,6-7,11-12H2,(H,26,27)(H,24,25,28);1-3,6-7,10-15H,4-5,8-9H2,(H,26,27)(H,24,25,28)
InChIKeyQVTAWGSZRGPCJC-UHFFFAOYSA-N
MW2057.49 g/mol
LogP25.01
Rot. Bonds33

About 2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine

2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine (PubChem CID 160532641) has the molecular formula C113H122F5N31OS and a molecular weight of 2057.49 g/mol. Its IUPAC name is 2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine.

Molecular Properties

Compound Name2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine
PubChem CID160532641
Molecular FormulaC113H122F5N31OS
Molecular Weight2057.49 g/mol
Exact Mass2056.01
IUPAC Name2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine
SMILESCC(C)Cn1c(Nc2ccccc2F)nc2cnc(NCCCc3ccccc3)nc21.Fc1ccccc1Nc1nc2cnc(NC3CCCC3)nc2n1-c1ccccc1.Fc1ccccc1Nc1nc2cnc(NC3CCCCC3)nc2n1-c1ccccc1.Fc1ccccc1Nc1nc2cnc(NCCN3CCOCC3)nc2n1C1CCCC1.Fc1ccccc1Nc1nc2cnc(NCCc3cccs3)nc2n1C1CCCC1
InChIInChI=1S/C24H27FN6.C23H23FN6.C22H28FN7O.C22H23FN6S.C22H21FN6/c1-17(2)16-31-22-21(29-24(31)28-20-13-7-6-12-19(20)25)15-27-23(30-22)26-14-8-11-18-9-4-3-5-10-18;24-18-13-7-8-14-19(18)27-23-28-20-15-25-22(26-16-9-3-1-4-10-16)29-21(20)30(23)17-11-5-2-6-12-17;23-17-7-3-4-8-18(17)26-22-27-19-15-25-21(24-9-10-29-11-13-31-14-12-29)28-20(19)30(22)16-5-1-2-6-16;23-17-9-3-4-10-18(17)26-22-27-19-14-25-21(24-12-11-16-8-5-13-30-16)28-20(19)29(22)15-6-1-2-7-15;23-17-12-6-7-13-18(17)26-22-27-19-14-24-21(25-15-8-4-5-9-15)28-20(19)29(22)16-10-2-1-3-11-16/h3-7,9-10,12-13,15,17H,8,11,14,16H2,1-2H3,(H,28,29)(H,26,27,30);2,5-8,11-16H,1,3-4,9-10H2,(H,27,28)(H,25,26,29);3-4,7-8,15-16H,1-2,5-6,9-14H2,(H,26,27)(H,24,25,28);3-5,8-10,13-15H,1-2,6-7,11-12H2,(H,26,27)(H,24,25,28);1-3,6-7,10-15H,4-5,8-9H2,(H,26,27)(H,24,25,28)
InChIKeyQVTAWGSZRGPCJC-UHFFFAOYSA-N
XLogP25.01
TPSA350.77 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds33
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002057.49
LogP ≤ 525.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze 2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine with MolForge

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Related Compounds

8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane
CID 157125593
8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine
CID 70991955
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane
CID 158512271
2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine
CID 57392289
3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane
CID 160791380
8-N-(2-fluorophenyl)-2-N-(oxan-4-yl)-9-propan-2-ylpurine-2,8-diamine;methane
CID 158977450
4-[[8-(2-fluoroanilino)-9-(3-methyliminopropyl)purin-2-yl]amino]cyclohexan-1-ol
CID 130311368
[3-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)amino]purin-9-yl]pyrrolidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 58772881
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine
CID 70320390
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(3-methylphenyl)purine-2,8-diamine
CID 67574383
5-N-[(2-fluoroanilino)methyl]-2-N-(2-morpholin-4-ylethyl)-4-N-propan-2-ylpyrimidine-2,4,5-triamine
CID 89322887

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine?
The IUPAC name of 2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine (CID 160532641) is 2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine.
What is the SMILES notation for 2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine?
The canonical SMILES for 2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine is CC(C)Cn1c(Nc2ccccc2F)nc2cnc(NCCCc3ccccc3)nc21.Fc1ccccc1Nc1nc2cnc(NC3CCCC3)nc2n1-c1ccccc1.Fc1ccccc1Nc1nc2cnc(NC3CCCCC3)nc2n1-c1ccccc1.Fc1ccccc1Nc1nc2cnc(NCCN3CCOCC3)nc2n1C1CCCC1.Fc1ccccc1Nc1nc2cnc(NCCc3cccs3)nc2n1C1CCCC1.
What is the InChIKey of 2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine?
The InChIKey is QVTAWGSZRGPCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6.C23H23FN6.C22H28FN7O.C22H23FN6S.C22H21FN6/c1-17(2)16-31-22-21(29-24(31)28-20-13-7-6-12-19(20)25)15-27-23(30-22)26-14-8-11-18-9-4-3-5-10-18;24-18-13-7-8-14-19(18)27-23-28-20-15-25-22(26-16-9-3-1-4-10-16)29-21(20)30(23)17-11-5-2-6-12-17;23-17-7-3-4-8-18(17)26-22-27-19-15-25-21(24-9-10-29-11-13-31-14-12-29)28-20(19)30(22)16-5-1-2-6-16;23-17-9-3-4-10-18(17)26-22-27-19-14-25-21(24-12-11-16-8-5-13-30-16)28-20(19)29(22)15-6-1-2-7-15;23-17-12-6-7-13-18(17)26-22-27-19-14-24-21(25-15-8-4-5-9-15)28-20(19)29(22)16-10-2-1-3-11-16/h3-7,9-10,12-13,15,17H,8,11,14,16H2,1-2H3,(H,28,29)(H,26,27,30);2,5-8,11-16H,1,3-4,9-10H2,(H,27,28)(H,25,26,29);3-4,7-8,15-16H,1-2,5-6,9-14H2,(H,26,27)(H,24,25,28);3-5,8-10,13-15H,1-2,6-7,11-12H2,(H,26,27)(H,24,25,28);1-3,6-7,10-15H,4-5,8-9H2,(H,26,27)(H,24,25,28).
What are the key properties of 2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine?
2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine has a molecular weight of 2057.49 g/mol, XLogP of 25.01, 33 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-morpholin-4-ylethyl)purine-2,8-diamine;2-N-cyclopentyl-8-N-(2-fluorophenyl)-9-phenylpurine-2,8-diamine;9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-thiophen-2-ylethyl)purine-2,8-diamine;8-N-(2-fluorophenyl)-9-(2-methylpropyl)-2-N-(3-phenylpropyl)purine-2,8-diamine is sourced from PubChem (CID 160532641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).