2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine

C16H18FN5O — CID 142641893

IUPAC2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCOc1ccc(CNc2nc(F)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C16H18FN5O/c1-10(2)22-9-19-13-14(20-16(17)21-15(13)22)18-8-11-4-6-12(23-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,18,20,21)
InChIKeyREQCTUNCBCBKIZ-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.17
Rot. Bonds5

About 2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine

2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine (PubChem CID 142641893) has the molecular formula C16H18FN5O and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
PubChem CID142641893
Molecular FormulaC16H18FN5O
Molecular Weight315.35 g/mol
Exact Mass315.15
IUPAC Name2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
SMILESCOc1ccc(CNc2nc(F)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C16H18FN5O/c1-10(2)22-9-19-13-14(20-16(17)21-15(13)22)18-8-11-4-6-12(23-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,18,20,21)
InChIKeyREQCTUNCBCBKIZ-UHFFFAOYSA-N
XLogP3.17
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-fluoro-N-[(6-methyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine
CID 59279636
2-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]sulfonylethanol
CID 142640760
6-N-[(4-methoxyphenyl)methyl]-2-N-(2-phenylethyl)-9-propan-2-ylpurine-2,6-diamine
CID 11144193
6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine
CID 21051794
2-[2-hydroxyethoxy-[6-[(4-methoxyphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]oxyethanol
CID 87558491
2-(4-fluorophenyl)-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 58803013
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 10297399
2-chloro-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 90956369
6-N-[2-(4-methoxyphenyl)ethyl]-9-propan-2-yl-2-N-(pyridin-3-ylmethyl)purine-2,6-diamine
CID 117080623
2-[[[2-(2-hydroxypropylamino)-9-propan-2-ylpurin-6-yl]amino]methyl]-5-methoxyphenol
CID 66799385
6-N-benzyl-2-N-(2-nitrosopropyl)-9-propan-2-ylpurine-2,6-diamine
CID 143547216
2-dimethylphosphoryl-N,9-bis[(4-methoxyphenyl)methyl]purin-6-amine
CID 170722633

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine (CID 142641893) is 2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine is COc1ccc(CNc2nc(F)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine?
The InChIKey is REQCTUNCBCBKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5O/c1-10(2)22-9-19-13-14(20-16(17)21-15(13)22)18-8-11-4-6-12(23-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,18,20,21).
What are the key properties of 2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine?
2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine has a molecular weight of 315.35 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 142641893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).