3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine

C28H32FN5O3 — CID 135517232

IUPAC3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)COCc3ccc(F)cc3)[nH]c12
InChIInChI=1S/C28H32FN5O3/c1-18(15-36-16-19-7-10-21(29)11-8-19)27-32-25-26(30)31-17-34(28(25)33-27)14-20-9-12-23(35-2)24(13-20)37-22-5-3-4-6-22/h7-13,17-18,22,30H,3-6,14-16H2,1-2H3,(H,32,33)/b30-26-
InChIKeyDOLCKUWSLOUWDD-BXVZCJGGSA-N
MW505.59 g/mol
LogP5.08
Rot. Bonds10

About 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine (PubChem CID 135517232) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine
PubChem CID135517232
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)COCc3ccc(F)cc3)[nH]c12
InChIInChI=1S/C28H32FN5O3/c1-18(15-36-16-19-7-10-21(29)11-8-19)27-32-25-26(30)31-17-34(28(25)33-27)14-20-9-12-23(35-2)24(13-20)37-22-5-3-4-6-22/h7-13,17-18,22,30H,3-6,14-16H2,1-2H3,(H,32,33)/b30-26-
InChIKeyDOLCKUWSLOUWDD-BXVZCJGGSA-N
XLogP5.08
TPSA98.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine?
The IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine (CID 135517232) is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine.
What is the SMILES notation for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine?
The canonical SMILES for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)COCc3ccc(F)cc3)[nH]c12.
What is the InChIKey of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine?
The InChIKey is DOLCKUWSLOUWDD-BXVZCJGGSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-18(15-36-16-19-7-10-21(29)11-8-19)27-32-25-26(30)31-17-34(28(25)33-27)14-20-9-12-23(35-2)24(13-20)37-22-5-3-4-6-22/h7-13,17-18,22,30H,3-6,14-16H2,1-2H3,(H,32,33)/b30-26-.
What are the key properties of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine?
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine has a molecular weight of 505.59 g/mol, XLogP of 5.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[1-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine is sourced from PubChem (CID 135517232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).