2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine

C24H29F2N5O4 — CID 175342020

IUPAC2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine
SMILESCOc1ccc(Oc2nc(NC(C)C3CCOCC3)c3ncn(C4CCCCO4)c3n2)c(F)c1F
InChIInChI=1S/C24H29F2N5O4/c1-14(15-8-11-33-12-9-15)28-22-21-23(31(13-27-21)18-5-3-4-10-34-18)30-24(29-22)35-17-7-6-16(32-2)19(25)20(17)26/h6-7,13-15,18H,3-5,8-12H2,1-2H3,(H,28,29,30)
InChIKeySHVHLHQVJYIIKH-UHFFFAOYSA-N
MW489.52 g/mol
LogP4.83
Rot. Bonds7

About 2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine

2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine (PubChem CID 175342020) has the molecular formula C24H29F2N5O4 and a molecular weight of 489.52 g/mol. Its IUPAC name is 2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine.

Molecular Properties

Compound Name2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine
PubChem CID175342020
Molecular FormulaC24H29F2N5O4
Molecular Weight489.52 g/mol
Exact Mass489.22
IUPAC Name2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine
SMILESCOc1ccc(Oc2nc(NC(C)C3CCOCC3)c3ncn(C4CCCCO4)c3n2)c(F)c1F
InChIInChI=1S/C24H29F2N5O4/c1-14(15-8-11-33-12-9-15)28-22-21-23(31(13-27-21)18-5-3-4-10-34-18)30-24(29-22)35-17-7-6-16(32-2)19(25)20(17)26/h6-7,13-15,18H,3-5,8-12H2,1-2H3,(H,28,29,30)
InChIKeySHVHLHQVJYIIKH-UHFFFAOYSA-N
XLogP4.83
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-methyl-9-(oxan-2-yl)-2-propan-2-yloxypurin-6-amine
CID 135129621
6-N-(1-cyclopropylethyl)-9-(oxan-2-yl)-2-N-(1-propan-2-ylpyrazol-3-yl)purine-2,6-diamine
CID 159234822
2-methoxy-6-methyl-9-(oxan-2-yl)purine
CID 133059804
N-(2,3-dimethoxyphenyl)-2-fluoro-9-(oxepan-2-yl)purin-6-amine
CID 162440937
2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-8-propylpurin-6-amine
CID 175036468
5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol
CID 162440956
N-(2-chloro-3-methoxyphenyl)-2-fluoro-9-(oxan-2-yl)purin-6-amine
CID 146575313
2-butoxy-N-methyl-9-(oxan-2-yl)purin-6-amine
CID 129302030
N-(2,5-dimethoxyphenyl)-2-iodo-9-(oxan-2-yl)purin-6-amine
CID 146575045
2-fluoro-N-[(3-methoxyfuran-2-yl)methyl]-9-(oxolan-2-yl)purin-6-amine
CID 162440952
2-bromo-N-(2,5-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574775
2-bromo-N-(2,3-dimethoxyphenyl)-9-(oxan-2-yl)purin-6-amine
CID 146574607

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine?
The IUPAC name of 2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine (CID 175342020) is 2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine.
What is the SMILES notation for 2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine?
The canonical SMILES for 2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine is COc1ccc(Oc2nc(NC(C)C3CCOCC3)c3ncn(C4CCCCO4)c3n2)c(F)c1F.
What is the InChIKey of 2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine?
The InChIKey is SHVHLHQVJYIIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O4/c1-14(15-8-11-33-12-9-15)28-22-21-23(31(13-27-21)18-5-3-4-10-34-18)30-24(29-22)35-17-7-6-16(32-2)19(25)20(17)26/h6-7,13-15,18H,3-5,8-12H2,1-2H3,(H,28,29,30).
What are the key properties of 2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine?
2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine has a molecular weight of 489.52 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-difluoro-4-methoxyphenoxy)-9-(oxan-2-yl)-N-[1-(oxan-4-yl)ethyl]purin-6-amine is sourced from PubChem (CID 175342020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).