9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine

C20H25N5O4 — CID 44582289

IUPAC9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(CNc2ncnc3c2ncn3C2CCCCO2)c(OC)c1OC
InChIInChI=1S/C20H25N5O4/c1-26-14-8-7-13(17(27-2)18(14)28-3)10-21-19-16-20(23-11-22-19)25(12-24-16)15-6-4-5-9-29-15/h7-8,11-12,15H,4-6,9-10H2,1-3H3,(H,21,22,23)
InChIKeyPKYRMSUQQKXWRJ-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.16
Rot. Bonds7

About 9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine

9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine (PubChem CID 44582289) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is 9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine.

Molecular Properties

Compound Name9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine
PubChem CID44582289
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine
SMILESCOc1ccc(CNc2ncnc3c2ncn3C2CCCCO2)c(OC)c1OC
InChIInChI=1S/C20H25N5O4/c1-26-14-8-7-13(17(27-2)18(14)28-3)10-21-19-16-20(23-11-22-19)25(12-24-16)15-6-4-5-9-29-15/h7-8,11-12,15H,4-6,9-10H2,1-3H3,(H,21,22,23)
InChIKeyPKYRMSUQQKXWRJ-UHFFFAOYSA-N
XLogP3.16
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine?
The IUPAC name of 9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine (CID 44582289) is 9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine.
What is the SMILES notation for 9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine?
The canonical SMILES for 9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine is COc1ccc(CNc2ncnc3c2ncn3C2CCCCO2)c(OC)c1OC.
What is the InChIKey of 9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine?
The InChIKey is PKYRMSUQQKXWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-26-14-8-7-13(17(27-2)18(14)28-3)10-21-19-16-20(23-11-22-19)25(12-24-16)15-6-4-5-9-29-15/h7-8,11-12,15H,4-6,9-10H2,1-3H3,(H,21,22,23).
What are the key properties of 9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine?
9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine has a molecular weight of 399.45 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]purin-6-amine is sourced from PubChem (CID 44582289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).