8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane

C21H26F2N6O2 — CID 161099731

IUPAC8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane
SMILESC.Fc1cccc(F)c1Nc1nc2cnc(NC3CCOCC3)nc2n1[C@H]1CCOC1
InChIInChI=1S/C20H22F2N6O2.CH4/c21-14-2-1-3-15(22)17(14)26-20-25-16-10-23-19(24-12-4-7-29-8-5-12)27-18(16)28(20)13-6-9-30-11-13;/h1-3,10,12-13H,4-9,11H2,(H,25,26)(H,23,24,27);1H4/t13-;/m0./s1
InChIKeyUIGLIOHFYFQNIC-ZOWNYOTGSA-N
MW432.48 g/mol
LogP4.04
Rot. Bonds5

About 8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane

8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane (PubChem CID 161099731) has the molecular formula C21H26F2N6O2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane.

Molecular Properties

Compound Name8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane
PubChem CID161099731
Molecular FormulaC21H26F2N6O2
Molecular Weight432.48 g/mol
Exact Mass432.21
IUPAC Name8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane
SMILESC.Fc1cccc(F)c1Nc1nc2cnc(NC3CCOCC3)nc2n1[C@H]1CCOC1
InChIInChI=1S/C20H22F2N6O2.CH4/c21-14-2-1-3-15(22)17(14)26-20-25-16-10-23-19(24-12-4-7-29-8-5-12)27-18(16)28(20)13-6-9-30-11-13;/h1-3,10,12-13H,4-9,11H2,(H,25,26)(H,23,24,27);1H4/t13-;/m0./s1
InChIKeyUIGLIOHFYFQNIC-ZOWNYOTGSA-N
XLogP4.04
TPSA86.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol;sulfane
CID 160960885
1-deuterio-4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 53244734
methane;2-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]propan-2-ol
CID 157087166
N-[4-[[8-(2,6-difluoroanilino)-9-(oxan-4-yl)purin-2-yl]amino]cyclohexyl]methanesulfinamide
CID 143262171
2,5-dideuterio-4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403701
2-N-cyclohexyl-8-N-(2,4-difluorophenyl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine
CID 70320390
N-[4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanesulfonamide
CID 76572958
morpholin-4-yl-[4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexyl]methanone
CID 70331048
1,2,2,3,3,5,5-heptadeuterio-4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403570
1,2,2,3,3-pentadeuterio-4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403623
1,2,2,3,3,5,6-heptadeuterio-4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403548
1,2,2,3,3,4-hexadeuterio-4-[[9-(oxolan-3-yl)-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
CID 89403586

Frequently Asked Questions

What is the IUPAC name of 8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane?
The IUPAC name of 8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane (CID 161099731) is 8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane.
What is the SMILES notation for 8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane?
The canonical SMILES for 8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane is C.Fc1cccc(F)c1Nc1nc2cnc(NC3CCOCC3)nc2n1[C@H]1CCOC1.
What is the InChIKey of 8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane?
The InChIKey is UIGLIOHFYFQNIC-ZOWNYOTGSA-N. The full InChI is InChI=1S/C20H22F2N6O2.CH4/c21-14-2-1-3-15(22)17(14)26-20-25-16-10-23-19(24-12-4-7-29-8-5-12)27-18(16)28(20)13-6-9-30-11-13;/h1-3,10,12-13H,4-9,11H2,(H,25,26)(H,23,24,27);1H4/t13-;/m0./s1.
What are the key properties of 8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane?
8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane has a molecular weight of 432.48 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-(2,6-difluorophenyl)-2-N-(oxan-4-yl)-9-[(3S)-oxolan-3-yl]purine-2,8-diamine;methane is sourced from PubChem (CID 161099731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).