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

C23H31N5O2 — CID 135430158

IUPAC3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine
SMILESCC/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)C)[nH]c12
InChIInChI=1S/C23H31N5O2/c1-5-24-22-20-23(27-21(26-20)15(2)3)28(14-25-22)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,5-9,13H2,1-4H3,(H,26,27)/b24-22-
InChIKeyKLPQJJKXRIDASJ-GYHWCHFESA-N
MW409.53 g/mol
LogP4.18
Rot. Bonds7

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

3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine (PubChem CID 135430158) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine.

Molecular Properties

Compound Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine
PubChem CID135430158
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC Name3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine
SMILESCC/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)C)[nH]c12
InChIInChI=1S/C23H31N5O2/c1-5-24-22-20-23(27-21(26-20)15(2)3)28(14-25-22)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,5-9,13H2,1-4H3,(H,26,27)/b24-22-
InChIKeyKLPQJJKXRIDASJ-GYHWCHFESA-N
XLogP4.18
TPSA77.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine?
The IUPAC name of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine (CID 135430158) is 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine.
What is the SMILES notation for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine?
The canonical SMILES for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine is CC/N=c1\ncn(Cc2ccc(OC)c(OC3CCCC3)c2)c2nc(C(C)C)[nH]c12.
What is the InChIKey of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine?
The InChIKey is KLPQJJKXRIDASJ-GYHWCHFESA-N. The full InChI is InChI=1S/C23H31N5O2/c1-5-24-22-20-23(27-21(26-20)15(2)3)28(14-25-22)13-16-10-11-18(29-4)19(12-16)30-17-8-6-7-9-17/h10-12,14-15,17H,5-9,13H2,1-4H3,(H,26,27)/b24-22-.
What are the key properties of 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine?
3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine has a molecular weight of 409.53 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyclopentyloxy-4-methoxyphenyl)methyl]-N-ethyl-8-propan-2-yl-7H-purin-6-imine is sourced from PubChem (CID 135430158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).