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

C28H32FN5O3 — CID 135481044

IUPAC3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)(C)OCc3ccc(F)cc3)[nH]c12
InChIInChI=1S/C28H32FN5O3/c1-28(2,36-16-18-8-11-20(29)12-9-18)27-32-24-25(30)31-17-34(26(24)33-27)15-19-10-13-22(35-3)23(14-19)37-21-6-4-5-7-21/h8-14,17,21,30H,4-7,15-16H2,1-3H3,(H,32,33)/b30-25-
InChIKeyNCOMVBZLDKFSRU-JVCXMKTPSA-N
MW505.59 g/mol
LogP5.21
Rot. Bonds9

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

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine (PubChem CID 135481044) 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-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine
PubChem CID135481044
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine
SMILES[H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)(C)OCc3ccc(F)cc3)[nH]c12
InChIInChI=1S/C28H32FN5O3/c1-28(2,36-16-18-8-11-20(29)12-9-18)27-32-24-25(30)31-17-34(26(24)33-27)15-19-10-13-22(35-3)23(14-19)37-21-6-4-5-7-21/h8-14,17,21,30H,4-7,15-16H2,1-3H3,(H,32,33)/b30-25-
InChIKeyNCOMVBZLDKFSRU-JVCXMKTPSA-N
XLogP5.21
TPSA98.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.21
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-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine?
The IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine (CID 135481044) is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine.
What is the SMILES notation for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine?
The canonical SMILES for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine is [H]/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)(C)OCc3ccc(F)cc3)[nH]c12.
What is the InChIKey of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine?
The InChIKey is NCOMVBZLDKFSRU-JVCXMKTPSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-28(2,36-16-18-8-11-20(29)12-9-18)27-32-24-25(30)31-17-34(26(24)33-27)15-19-10-13-22(35-3)23(14-19)37-21-6-4-5-7-21/h8-14,17,21,30H,4-7,15-16H2,1-3H3,(H,32,33)/b30-25-.
What are the key properties of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine?
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-8-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine has a molecular weight of 505.59 g/mol, XLogP of 5.21, 9 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-[2-[(4-fluorophenyl)methoxy]propan-2-yl]-7H-purin-6-imine is sourced from PubChem (CID 135481044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).