4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol

C21H25BrF2N6O2 — CID 176909352

IUPAC4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
SMILESCC(C)n1cnc2c(Nc3cc(Br)cc(OC(F)F)c3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C21H25BrF2N6O2/c1-11(2)30-10-25-17-18(26-14-7-12(22)8-16(9-14)32-20(23)24)28-21(29-19(17)30)27-13-3-5-15(31)6-4-13/h7-11,13,15,20,31H,3-6H2,1-2H3,(H2,26,27,28,29)
InChIKeyVGDDAWMSIWAYAF-UHFFFAOYSA-N
MW511.37 g/mol
LogP5.23
Rot. Bonds7

About 4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol

4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol (PubChem CID 176909352) has the molecular formula C21H25BrF2N6O2 and a molecular weight of 511.37 g/mol. Its IUPAC name is 4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
PubChem CID176909352
Molecular FormulaC21H25BrF2N6O2
Molecular Weight511.37 g/mol
Exact Mass510.12
IUPAC Name4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
SMILESCC(C)n1cnc2c(Nc3cc(Br)cc(OC(F)F)c3)nc(NC3CCC(O)CC3)nc21
InChIInChI=1S/C21H25BrF2N6O2/c1-11(2)30-10-25-17-18(26-14-7-12(22)8-16(9-14)32-20(23)24)28-21(29-19(17)30)27-13-3-5-15(31)6-4-13/h7-11,13,15,20,31H,3-6H2,1-2H3,(H2,26,27,28,29)
InChIKeyVGDDAWMSIWAYAF-UHFFFAOYSA-N
XLogP5.23
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.37
LogP ≤ 55.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol (CID 176909352) is 4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol is CC(C)n1cnc2c(Nc3cc(Br)cc(OC(F)F)c3)nc(NC3CCC(O)CC3)nc21.
What is the InChIKey of 4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol?
The InChIKey is VGDDAWMSIWAYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrF2N6O2/c1-11(2)30-10-25-17-18(26-14-7-12(22)8-16(9-14)32-20(23)24)28-21(29-19(17)30)27-13-3-5-15(31)6-4-13/h7-11,13,15,20,31H,3-6H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol?
4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 511.37 g/mol, XLogP of 5.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-bromo-5-(difluoromethoxy)anilino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 176909352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).