8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine

C21H21FN6O — CID 24810997

IUPAC8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine
SMILESCOc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C(C)C)c3n2)cc1
InChIInChI=1S/C21H21FN6O/c1-13(2)28-19-18(26-21(28)25-17-7-5-4-6-16(17)22)12-23-20(27-19)24-14-8-10-15(29-3)11-9-14/h4-13H,1-3H3,(H,25,26)(H,23,24,27)
InChIKeyQVEWXFMWNGGSAH-UHFFFAOYSA-N
MW392.44 g/mol
LogP5.04
Rot. Bonds6

About 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine

8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine (PubChem CID 24810997) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine.

Molecular Properties

Compound Name8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine
PubChem CID24810997
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine
SMILESCOc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C(C)C)c3n2)cc1
InChIInChI=1S/C21H21FN6O/c1-13(2)28-19-18(26-21(28)25-17-7-5-4-6-16(17)22)12-23-20(27-19)24-14-8-10-15(29-3)11-9-14/h4-13H,1-3H3,(H,25,26)(H,23,24,27)
InChIKeyQVEWXFMWNGGSAH-UHFFFAOYSA-N
XLogP5.04
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.44
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-{4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl}-4-{2-methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-amine
CID 6539010
2-(2,6-Difluorophenoxy)-N-(2-fluorophenyl)-9-isopropyl-9H-purin-8-amine
CID 9543517
9-Cyclopentyl-6-(2-(3-imidazol-1-yl-propoxy)-phenylamino)-9H-purine-2-carbonitrile
CID 11464526
9-butyl-8-(4-methoxybenzyl)-9H-purin-6-amine
CID 5289227
Anisiflupurin
CID 25169483
5-fluoro-N,N'-bis(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 802942
2-Pyrimidinamine, N-(2-methoxyphenyl)-4-(2-phenyl-1H-imidazol-1-yl)-
CID 5329418
2,4-Disubstituted Pyrimidine 2f
CID 5329419
2,4-Disubstituted Pyrimidine 2g
CID 5329420
1-{9-isopropyl-6-[(4-methoxyphenyl)amino]-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538966
1-{6-[(4-ethoxyphenyl)amino]-9-isopropyl-9H-purin-2-yl}-3-methylpent-1-yn-3-ol
CID 6538967
2-(4-Fluoro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 9910722

Frequently Asked Questions

What is the IUPAC name of 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine?
The IUPAC name of 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine (CID 24810997) is 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine.
What is the SMILES notation for 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine?
The canonical SMILES for 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine is COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C(C)C)c3n2)cc1.
What is the InChIKey of 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine?
The InChIKey is QVEWXFMWNGGSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-13(2)28-19-18(26-21(28)25-17-7-5-4-6-16(17)22)12-23-20(27-19)24-14-8-10-15(29-3)11-9-14/h4-13H,1-3H3,(H,25,26)(H,23,24,27).
What are the key properties of 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine?
8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine has a molecular weight of 392.44 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2-fluorophenyl)-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,8-diamine is sourced from PubChem (CID 24810997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).