3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane

C21H23FN6O — CID 160791380

IUPAC3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane
SMILESC.OCCCNc1ncc2nc(Nc3ccccc3F)n(-c3ccccc3)c2n1
InChIInChI=1S/C20H19FN6O.CH4/c21-15-9-4-5-10-16(15)24-20-25-17-13-23-19(22-11-6-12-28)26-18(17)27(20)14-7-2-1-3-8-14;/h1-5,7-10,13,28H,6,11-12H2,(H,24,25)(H,22,23,26);1H4
InChIKeySBWFOWDXNWZSEU-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.13
Rot. Bonds7

About 3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane

3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane (PubChem CID 160791380) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane.

Molecular Properties

Compound Name3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane
PubChem CID160791380
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane
SMILESC.OCCCNc1ncc2nc(Nc3ccccc3F)n(-c3ccccc3)c2n1
InChIInChI=1S/C20H19FN6O.CH4/c21-15-9-4-5-10-16(15)24-20-25-17-13-23-19(22-11-6-12-28)26-18(17)27(20)14-7-2-1-3-8-14;/h1-5,7-10,13,28H,6,11-12H2,(H,24,25)(H,22,23,26);1H4
InChIKeySBWFOWDXNWZSEU-UHFFFAOYSA-N
XLogP4.13
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.13
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

8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane
CID 157125593
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(2-methylpropyl)purine-2,8-diamine;methane
CID 158512271
8-N-(2-fluorophenyl)-2-N-(1-phenylethyl)-9-propan-2-ylpurine-2,8-diamine;methane
CID 159045172
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
9-cyclopentyl-8-N-(2-fluorophenyl)-2-N-(4-fluorophenyl)purine-2,8-diamine;methane
CID 159515846
2-[[8-(benzylamino)-9-propylpurin-2-yl]amino]ethanol
CID 175383389
5-(2-fluoroanilino)pentan-1-ol
CID 62227332
8-N-(2-fluorophenyl)-2-N-(oxan-4-yl)-9-propan-2-ylpurine-2,8-diamine;methane
CID 158977450
2-N,9-bis(4-methoxyphenyl)-8-N-(2,4,6-trifluorophenyl)purine-2,8-diamine
CID 168843620
2-N-(4-aminocyclohexyl)-9-cyclopentyl-8-N-(2-fluorophenyl)purine-2,8-diamine
CID 57392289
3-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80771875
11-(2-hydroxyethylamino)-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
CID 90408420

Frequently Asked Questions

What is the IUPAC name of 3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane?
The IUPAC name of 3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane (CID 160791380) is 3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane.
What is the SMILES notation for 3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane?
The canonical SMILES for 3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane is C.OCCCNc1ncc2nc(Nc3ccccc3F)n(-c3ccccc3)c2n1.
What is the InChIKey of 3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane?
The InChIKey is SBWFOWDXNWZSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O.CH4/c21-15-9-4-5-10-16(15)24-20-25-17-13-23-19(22-11-6-12-28)26-18(17)27(20)14-7-2-1-3-8-14;/h1-5,7-10,13,28H,6,11-12H2,(H,24,25)(H,22,23,26);1H4.
What are the key properties of 3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane?
3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane has a molecular weight of 394.45 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(2-fluoroanilino)-9-phenylpurin-2-yl]amino]propan-1-ol;methane is sourced from PubChem (CID 160791380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).