8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane

C26H32FN7 — CID 157125593

IUPAC8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane
SMILESC.Fc1ccccc1Nc1nc2cnc(NCCCc3ccccc3)nc2n1C1CCNCC1
InChIInChI=1S/C25H28FN7.CH4/c26-20-10-4-5-11-21(20)30-25-31-22-17-29-24(28-14-6-9-18-7-2-1-3-8-18)32-23(22)33(25)19-12-15-27-16-13-19;/h1-5,7-8,10-11,17,19,27H,6,9,12-16H2,(H,30,31)(H,28,29,32);1H4
InChIKeyAILWFZZPWZRSPX-UHFFFAOYSA-N
MW461.59 g/mol
LogP5.31
Rot. Bonds8

About 8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane

8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane (PubChem CID 157125593) has the molecular formula C26H32FN7 and a molecular weight of 461.59 g/mol. Its IUPAC name is 8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane.

Molecular Properties

Compound Name8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane
PubChem CID157125593
Molecular FormulaC26H32FN7
Molecular Weight461.59 g/mol
Exact Mass461.27
IUPAC Name8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane
SMILESC.Fc1ccccc1Nc1nc2cnc(NCCCc3ccccc3)nc2n1C1CCNCC1
InChIInChI=1S/C25H28FN7.CH4/c26-20-10-4-5-11-21(20)30-25-31-22-17-29-24(28-14-6-9-18-7-2-1-3-8-18)32-23(22)33(25)19-12-15-27-16-13-19;/h1-5,7-8,10-11,17,19,27H,6,9,12-16H2,(H,30,31)(H,28,29,32);1H4
InChIKeyAILWFZZPWZRSPX-UHFFFAOYSA-N
XLogP5.31
TPSA79.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane
CID 158512271
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane
CID 160791380
8-(2-fluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine
CID 58155619
2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine
CID 57392289
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
8-(2,3-difluorophenyl)-N-[(2-fluorophenyl)methyl]-9-piperidin-4-ylpurin-2-amine
CID 58155511
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(3-methylphenyl)purine-2,8-diamine
CID 67574383
2-(cyclobutylmethyl)-9-cyclopentyl-N-(2-fluorophenyl)purin-8-amine
CID 162191161
4-[2-[(3-chlorophenyl)methyl]-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 159065694
N-(2-fluorophenyl)-2-(methylideneamino)-9-(oxan-4-yl)purin-8-amine
CID 123330394
4-[2-(cyclohexylmethyl)-8-(2-fluoroanilino)purin-9-yl]cyclohexan-1-ol
CID 157086612

Frequently Asked Questions

What is the IUPAC name of 8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane?
The IUPAC name of 8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane (CID 157125593) is 8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane.
What is the SMILES notation for 8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane?
The canonical SMILES for 8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane is C.Fc1ccccc1Nc1nc2cnc(NCCCc3ccccc3)nc2n1C1CCNCC1.
What is the InChIKey of 8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane?
The InChIKey is AILWFZZPWZRSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7.CH4/c26-20-10-4-5-11-21(20)30-25-31-22-17-29-24(28-14-6-9-18-7-2-1-3-8-18)32-23(22)33(25)19-12-15-27-16-13-19;/h1-5,7-8,10-11,17,19,27H,6,9,12-16H2,(H,30,31)(H,28,29,32);1H4.
What are the key properties of 8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane?
8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane has a molecular weight of 461.59 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane is sourced from PubChem (CID 157125593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).