6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine

C21H23F2N5O2 — CID 10811780

IUPAC6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine
SMILESFc1ccc(-c2nc(NC3CCCCO3)nc3c2ncn3C2CCCCO2)cc1F
InChIInChI=1S/C21H23F2N5O2/c22-14-8-7-13(11-15(14)23)18-19-20(28(12-24-19)17-6-2-4-10-30-17)27-21(26-18)25-16-5-1-3-9-29-16/h7-8,11-12,16-17H,1-6,9-10H2,(H,25,26,27)
InChIKeyAAARBTRVRVZHQB-UHFFFAOYSA-N
MW415.44 g/mol
LogP4.41
Rot. Bonds4

About 6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine

6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine (PubChem CID 10811780) has the molecular formula C21H23F2N5O2 and a molecular weight of 415.44 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine
PubChem CID10811780
Molecular FormulaC21H23F2N5O2
Molecular Weight415.44 g/mol
Exact Mass415.18
IUPAC Name6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine
SMILESFc1ccc(-c2nc(NC3CCCCO3)nc3c2ncn3C2CCCCO2)cc1F
InChIInChI=1S/C21H23F2N5O2/c22-14-8-7-13(11-15(14)23)18-19-20(28(12-24-19)17-6-2-4-10-30-17)27-21(26-18)25-16-5-1-3-9-29-16/h7-8,11-12,16-17H,1-6,9-10H2,(H,25,26,27)
InChIKeyAAARBTRVRVZHQB-UHFFFAOYSA-N
XLogP4.41
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine?
The IUPAC name of 6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine (CID 10811780) is 6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine.
What is the SMILES notation for 6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine?
The canonical SMILES for 6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine is Fc1ccc(-c2nc(NC3CCCCO3)nc3c2ncn3C2CCCCO2)cc1F.
What is the InChIKey of 6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine?
The InChIKey is AAARBTRVRVZHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O2/c22-14-8-7-13(11-15(14)23)18-19-20(28(12-24-19)17-6-2-4-10-30-17)27-21(26-18)25-16-5-1-3-9-29-16/h7-8,11-12,16-17H,1-6,9-10H2,(H,25,26,27).
What are the key properties of 6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine?
6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine has a molecular weight of 415.44 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine is sourced from PubChem (CID 10811780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).