N-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine

C22H29FN6O — CID 154272166

IUPACN-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine
SMILESCCNc1ncnc2c1ncn2CCCN1CCC(COc2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN6O/c1-2-24-21-20-22(26-15-25-21)29(16-27-20)11-3-10-28-12-8-17(9-13-28)14-30-19-6-4-18(23)5-7-19/h4-7,15-17H,2-3,8-14H2,1H3,(H,24,25,26)
InChIKeyCXRJHZXKKCMHAD-UHFFFAOYSA-N
MW412.51 g/mol
LogP3.58
Rot. Bonds9

About N-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine

N-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine (PubChem CID 154272166) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is N-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine.

Molecular Properties

Compound NameN-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine
PubChem CID154272166
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC NameN-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine
SMILESCCNc1ncnc2c1ncn2CCCN1CCC(COc2ccc(F)cc2)CC1
InChIInChI=1S/C22H29FN6O/c1-2-24-21-20-22(26-15-25-21)29(16-27-20)11-3-10-28-12-8-17(9-13-28)14-30-19-6-4-18(23)5-7-19/h4-7,15-17H,2-3,8-14H2,1H3,(H,24,25,26)
InChIKeyCXRJHZXKKCMHAD-UHFFFAOYSA-N
XLogP3.58
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine?
The IUPAC name of N-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine (CID 154272166) is N-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine.
What is the SMILES notation for N-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine?
The canonical SMILES for N-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine is CCNc1ncnc2c1ncn2CCCN1CCC(COc2ccc(F)cc2)CC1.
What is the InChIKey of N-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine?
The InChIKey is CXRJHZXKKCMHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-2-24-21-20-22(26-15-25-21)29(16-27-20)11-3-10-28-12-8-17(9-13-28)14-30-19-6-4-18(23)5-7-19/h4-7,15-17H,2-3,8-14H2,1H3,(H,24,25,26).
What are the key properties of N-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine?
N-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine has a molecular weight of 412.51 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-9-[3-[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]propyl]purin-6-amine is sourced from PubChem (CID 154272166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).