4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol

C24H25FN6O2 — CID 57394043

IUPAC4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol
SMILESCOc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCC(O)CC4)c3n2)cc1
InChIInChI=1S/C24H25FN6O2/c1-33-18-12-6-15(7-13-18)27-23-26-14-21-22(30-23)31(16-8-10-17(32)11-9-16)24(29-21)28-20-5-3-2-4-19(20)25/h2-7,12-14,16-17,32H,8-11H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyLRVSISWQSCNQKL-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.94
Rot. Bonds6

About 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol

4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol (PubChem CID 57394043) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol
PubChem CID57394043
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol
SMILESCOc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCC(O)CC4)c3n2)cc1
InChIInChI=1S/C24H25FN6O2/c1-33-18-12-6-15(7-13-18)27-23-26-14-21-22(30-23)31(16-8-10-17(32)11-9-16)24(29-21)28-20-5-3-2-4-19(20)25/h2-7,12-14,16-17,32H,8-11H2,1H3,(H,28,29)(H,26,27,30)
InChIKeyLRVSISWQSCNQKL-UHFFFAOYSA-N
XLogP4.94
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol?
The IUPAC name of 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol (CID 57394043) is 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol is COc1ccc(Nc2ncc3nc(Nc4ccccc4F)n(C4CCC(O)CC4)c3n2)cc1.
What is the InChIKey of 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol?
The InChIKey is LRVSISWQSCNQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-33-18-12-6-15(7-13-18)27-23-26-14-21-22(30-23)31(16-8-10-17(32)11-9-16)24(29-21)28-20-5-3-2-4-19(20)25/h2-7,12-14,16-17,32H,8-11H2,1H3,(H,28,29)(H,26,27,30).
What are the key properties of 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol?
4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol has a molecular weight of 448.50 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(2-fluoroanilino)-2-(4-methoxyanilino)purin-9-yl]cyclohexan-1-ol is sourced from PubChem (CID 57394043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).