8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane

C23H27FN6 — CID 159045172

IUPAC8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane
SMILESC.CC(Nc1ncc2nc(Nc3ccccc3F)n(C(C)C)c2n1)c1ccccc1
InChIInChI=1S/C22H23FN6.CH4/c1-14(2)29-20-19(27-22(29)26-18-12-8-7-11-17(18)23)13-24-21(28-20)25-15(3)16-9-5-4-6-10-16;/h4-15H,1-3H3,(H,26,27)(H,24,25,28);1H4
InChIKeyJWOGTHJUBAHPOT-UHFFFAOYSA-N
MW406.51 g/mol
LogP6.10
Rot. Bonds6

About 8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane

8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane (PubChem CID 159045172) has the molecular formula C23H27FN6 and a molecular weight of 406.51 g/mol. Its IUPAC name is 8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane.

Molecular Properties

Compound Name8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane
PubChem CID159045172
Molecular FormulaC23H27FN6
Molecular Weight406.51 g/mol
Exact Mass406.23
IUPAC Name8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane
SMILESC.CC(Nc1ncc2nc(Nc3ccccc3F)n(C(C)C)c2n1)c1ccccc1
InChIInChI=1S/C22H23FN6.CH4/c1-14(2)29-20-19(27-22(29)26-18-12-8-7-11-17(18)23)13-24-21(28-20)25-15(3)16-9-5-4-6-10-16;/h4-15H,1-3H3,(H,26,27)(H,24,25,28);1H4
InChIKeyJWOGTHJUBAHPOT-UHFFFAOYSA-N
XLogP6.10
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8-N-(2-fluorophenyl)-2-N-(oxan-4-yl)-9-propan-2-ylpurine-2,8-diamine;methane
CID 158977450
8-N-(2,6-difluorophenyl)-9-methyl-2-N-propan-2-ylpurine-2,8-diamine
CID 130311407
2-N-phenyl-9-propan-2-yl-8-N-pyridin-3-ylpurine-2,8-diamine
CID 155058890
6-N-(2-fluorophenyl)-2-methyl-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 112872105
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane
CID 158512271
(3S)-3-[8-(2-chloroanilino)-2-(2,6-difluoroanilino)purin-9-yl]-2-methylbutan-2-ol
CID 24857458
4-[(8-anilino-9-propan-2-ylpurin-2-yl)amino]-3-fluoro-N-(4-methylpiperazin-1-yl)benzamide
CID 54759463
3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane
CID 160791380
3-[5-fluoro-2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 89489887
8-N-(2-fluorophenyl)-2-N-(4-methylcyclohexyl)-9-(2-methylpropyl)purine-2,8-diamine
CID 70991955
9-(1H-indazol-6-yl)-N-[(1S)-1-phenylethyl]purin-2-amine
CID 67396135
4,6-difluoro-N-(1-phenylethyl)-1,3,5-triazin-2-amine
CID 19897292

Frequently Asked Questions

What is the IUPAC name of 8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane?
The IUPAC name of 8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane (CID 159045172) is 8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane.
What is the SMILES notation for 8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane?
The canonical SMILES for 8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane is C.CC(Nc1ncc2nc(Nc3ccccc3F)n(C(C)C)c2n1)c1ccccc1.
What is the InChIKey of 8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane?
The InChIKey is JWOGTHJUBAHPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6.CH4/c1-14(2)29-20-19(27-22(29)26-18-12-8-7-11-17(18)23)13-24-21(28-20)25-15(3)16-9-5-4-6-10-16;/h4-15H,1-3H3,(H,26,27)(H,24,25,28);1H4.
What are the key properties of 8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane?
8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane has a molecular weight of 406.51 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane is sourced from PubChem (CID 159045172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).