6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine

C20H20FN5O — CID 91133297

IUPAC6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine
SMILESFc1nc2ncnc(N3CCCC3COC3CC=Cc4ccccc43)c2[nH]1
InChIInChI=1S/C20H20FN5O/c21-20-24-17-18(25-20)22-12-23-19(17)26-10-4-7-14(26)11-27-16-9-3-6-13-5-1-2-8-15(13)16/h1-3,5-6,8,12,14,16H,4,7,9-11H2,(H,22,23,24,25)
InChIKeyBKGPHYXRNRBPBU-UHFFFAOYSA-N
MW365.41 g/mol
LogP3.64
Rot. Bonds4

About 6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine

6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine (PubChem CID 91133297) has the molecular formula C20H20FN5O and a molecular weight of 365.41 g/mol. Its IUPAC name is 6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine.

Molecular Properties

Compound Name6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine
PubChem CID91133297
Molecular FormulaC20H20FN5O
Molecular Weight365.41 g/mol
Exact Mass365.17
IUPAC Name6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine
SMILESFc1nc2ncnc(N3CCCC3COC3CC=Cc4ccccc43)c2[nH]1
InChIInChI=1S/C20H20FN5O/c21-20-24-17-18(25-20)22-12-23-19(17)26-10-4-7-14(26)11-27-16-9-3-6-13-5-1-2-8-15(13)16/h1-3,5-6,8,12,14,16H,4,7,9-11H2,(H,22,23,24,25)
InChIKeyBKGPHYXRNRBPBU-UHFFFAOYSA-N
XLogP3.64
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine?
The IUPAC name of 6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine (CID 91133297) is 6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine.
What is the SMILES notation for 6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine?
The canonical SMILES for 6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine is Fc1nc2ncnc(N3CCCC3COC3CC=Cc4ccccc43)c2[nH]1.
What is the InChIKey of 6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine?
The InChIKey is BKGPHYXRNRBPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O/c21-20-24-17-18(25-20)22-12-23-19(17)26-10-4-7-14(26)11-27-16-9-3-6-13-5-1-2-8-15(13)16/h1-3,5-6,8,12,14,16H,4,7,9-11H2,(H,22,23,24,25).
What are the key properties of 6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine?
6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine has a molecular weight of 365.41 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(1,2-dihydronaphthalen-1-yloxymethyl)pyrrolidin-1-yl]-8-fluoro-7H-purine is sourced from PubChem (CID 91133297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).