2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine

C22H28F2N6O2 — CID 16744441

IUPAC2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3c(F)cccc3F)c2n1
InChIInChI=1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)
InChIKeyUGZWPZWADDDTRN-UHFFFAOYSA-N
MW446.50 g/mol
LogP3.08
Rot. Bonds10

About 2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine

2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine (PubChem CID 16744441) has the molecular formula C22H28F2N6O2 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine.

Molecular Properties

Compound Name2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine
PubChem CID16744441
Molecular FormulaC22H28F2N6O2
Molecular Weight446.50 g/mol
Exact Mass446.22
IUPAC Name2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine
SMILESCCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3c(F)cccc3F)c2n1
InChIInChI=1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28)
InChIKeyUGZWPZWADDDTRN-UHFFFAOYSA-N
XLogP3.08
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine?
The IUPAC name of 2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine (CID 16744441) is 2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine.
What is the SMILES notation for 2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine?
The canonical SMILES for 2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine is CCCCOc1nc(NCCN2CCOCC2)c2ncn(Cc3c(F)cccc3F)c2n1.
What is the InChIKey of 2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine?
The InChIKey is UGZWPZWADDDTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N6O2/c1-2-3-11-32-22-27-20(25-7-8-29-9-12-31-13-10-29)19-21(28-22)30(15-26-19)14-16-17(23)5-4-6-18(16)24/h4-6,15H,2-3,7-14H2,1H3,(H,25,27,28).
What are the key properties of 2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine?
2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine has a molecular weight of 446.50 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-9-[(2,6-difluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)purin-6-amine is sourced from PubChem (CID 16744441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).