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4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid

C23H27FN6O3 — CID 121254222

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(n2c(Nc3ccc(F)cc3)nc3cnc(NC4CCOCC4)nc32)CC1
InChIInChI=1S/C23H27FN6O3/c24-15-3-5-16(6-4-15)27-23-28-19-13-25-22(26-17-9-11-33-12-10-17)29-20(19)30(23)18-7-1-14(2-8-18)21(31)32/h3-6,13-14,17-18H,1-2,7-12H2,(H,27,28)(H,31,32)(H,25,26,29)
InChIKeyKIQNGXNETQTZEI-UHFFFAOYSA-N
MW454.51 g/mol
LogP4.12
Rot. Bonds6

About 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid

4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid (PubChem CID 121254222) has the molecular formula C23H27FN6O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid
PubChem CID121254222
Molecular FormulaC23H27FN6O3
Molecular Weight454.51 g/mol
Exact Mass454.21
IUPAC Name4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(n2c(Nc3ccc(F)cc3)nc3cnc(NC4CCOCC4)nc32)CC1
InChIInChI=1S/C23H27FN6O3/c24-15-3-5-16(6-4-15)27-23-28-19-13-25-22(26-17-9-11-33-12-10-17)29-20(19)30(23)18-7-1-14(2-8-18)21(31)32/h3-6,13-14,17-18H,1-2,7-12H2,(H,27,28)(H,31,32)(H,25,26,29)
InChIKeyKIQNGXNETQTZEI-UHFFFAOYSA-N
XLogP4.12
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid (CID 121254222) is 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(n2c(Nc3ccc(F)cc3)nc3cnc(NC4CCOCC4)nc32)CC1.
What is the InChIKey of 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid?
The InChIKey is KIQNGXNETQTZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O3/c24-15-3-5-16(6-4-15)27-23-28-19-13-25-22(26-17-9-11-33-12-10-17)29-20(19)30(23)18-7-1-14(2-8-18)21(31)32/h3-6,13-14,17-18H,1-2,7-12H2,(H,27,28)(H,31,32)(H,25,26,29).
What are the key properties of 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid?
4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid has a molecular weight of 454.51 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(4-fluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 121254222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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