(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one

C₂₉H₃₈FN₅O₄ — CID 148888789

About (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one

(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one (PubChem CID 148888789) has the molecular formula C₂₉H₃₈FN₅O₄ and a molecular weight of 539.65 g/mol. Its IUPAC name is (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one.

Molecular Properties

• Compound Name: (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one
• PubChem CID: 148888789
• Molecular Formula: C₂₉H₃₈FN₅O₄
• Molecular Weight: 539.65 g/mol
• Exact Mass: 539.29
• IUPAC Name: (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one
• SMILES: O=C(CC[C@@H](O)CO)C1CCC(n2c(Nc3ccccc3F)nc3cnc(CC4CCC(O)CC4)nc32)CC1
• InChI: InChI=1S/C29H38FN5O4/c30-23-3-1-2-4-24(23)32-29-33-25-16-31-27(15-18-5-11-21(37)12-6-18)34-28(25)35(29)20-9-7-19(8-10-20)26(39)14-13-22(38)17-36/h1-4,16,18-22,36-38H,5-15,17H2,(H,32,33)/t18?,19?,20?,21?,22-/m1/s1
• InChIKey: PEMQKVXHLLNTFP-QTTOCAHCSA-N
• XLogP: 4.24
• TPSA: 133.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.65
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one?

The IUPAC name of (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one (CID 148888789) is (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one.

What is the SMILES notation for (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one?

The canonical SMILES for (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one is O=C(CC[C@@H](O)CO)C1CCC(n2c(Nc3ccccc3F)nc3cnc(CC4CCC(O)CC4)nc32)CC1.

What is the InChIKey of (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one?

The InChIKey is PEMQKVXHLLNTFP-QTTOCAHCSA-N. The full InChI is InChI=1S/C29H38FN5O4/c30-23-3-1-2-4-24(23)32-29-33-25-16-31-27(15-18-5-11-21(37)12-6-18)34-28(25)35(29)20-9-7-19(8-10-20)26(39)14-13-22(38)17-36/h1-4,16,18-22,36-38H,5-15,17H2,(H,32,33)/t18?,19?,20?,21?,22-/m1/s1.

What are the key properties of (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one?

(4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one has a molecular weight of 539.65 g/mol, XLogP of 4.24, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[4-[8-(2-fluoroanilino)-2-[(4-hydroxycyclohexyl)methyl]purin-9-yl]cyclohexyl]-4,5-dihydroxypentan-1-one is sourced from PubChem (CID 148888789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 148888789 — identifiers, structure, computed properties (public domain)

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