7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine

C21H30ClN5O2 — CID 141416245

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine
SMILESCN1CN(CCCOC2CCCCO2)C=C2C1=NC(N)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H30ClN5O2/c1-25-15-26(10-4-12-29-19-5-2-3-11-28-19)14-18-20(25)24-21(23)27(18)13-16-6-8-17(22)9-7-16/h6-9,14,19,21H,2-5,10-13,15,23H2,1H3
InChIKeyCPAZPTPBVHUTIJ-UHFFFAOYSA-N
MW419.96 g/mol
LogP2.78
Rot. Bonds7

About 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine

7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine (PubChem CID 141416245) has the molecular formula C21H30ClN5O2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine
PubChem CID141416245
Molecular FormulaC21H30ClN5O2
Molecular Weight419.96 g/mol
Exact Mass419.21
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine
SMILESCN1CN(CCCOC2CCCCO2)C=C2C1=NC(N)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C21H30ClN5O2/c1-25-15-26(10-4-12-29-19-5-2-3-11-28-19)14-18-20(25)24-21(23)27(18)13-16-6-8-17(22)9-7-16/h6-9,14,19,21H,2-5,10-13,15,23H2,1H3
InChIKeyCPAZPTPBVHUTIJ-UHFFFAOYSA-N
XLogP2.78
TPSA66.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine (CID 141416245) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine is CN1CN(CCCOC2CCCCO2)C=C2C1=NC(N)N2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine?
The InChIKey is CPAZPTPBVHUTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O2/c1-25-15-26(10-4-12-29-19-5-2-3-11-28-19)14-18-20(25)24-21(23)27(18)13-16-6-8-17(22)9-7-16/h6-9,14,19,21H,2-5,10-13,15,23H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine?
7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine has a molecular weight of 419.96 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]-2,8-dihydropurin-8-amine is sourced from PubChem (CID 141416245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).