4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

C22H23F2N5O4 — CID 68987878

IUPAC4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C(O)C2=C(F)F)cc1
InChIInChI=1S/C22H23F2N5O4/c1-22(2,3)12-6-4-11(5-7-12)20(32)28-18-15-19(26-9-25-18)29(10-27-15)21-14(17(23)24)16(31)13(8-30)33-21/h4-7,9-10,13,16,21,30-31H,8H2,1-3H3,(H,25,26,28,32)/t13-,16?,21-/m1/s1
InChIKeyPVXBFLZZHCXJQE-DAONDSCXSA-N
MW459.45 g/mol
LogP2.78
Rot. Bonds4

About 4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide

4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 68987878) has the molecular formula C22H23F2N5O4 and a molecular weight of 459.45 g/mol. Its IUPAC name is 4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
PubChem CID68987878
Molecular FormulaC22H23F2N5O4
Molecular Weight459.45 g/mol
Exact Mass459.17
IUPAC Name4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C(O)C2=C(F)F)cc1
InChIInChI=1S/C22H23F2N5O4/c1-22(2,3)12-6-4-11(5-7-12)20(32)28-18-15-19(26-9-25-18)29(10-27-15)21-14(17(23)24)16(31)13(8-30)33-21/h4-7,9-10,13,16,21,30-31H,8H2,1-3H3,(H,25,26,28,32)/t13-,16?,21-/m1/s1
InChIKeyPVXBFLZZHCXJQE-DAONDSCXSA-N
XLogP2.78
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide (CID 68987878) is 4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is CC(C)(C)c1ccc(C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C(O)C2=C(F)F)cc1.
What is the InChIKey of 4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
The InChIKey is PVXBFLZZHCXJQE-DAONDSCXSA-N. The full InChI is InChI=1S/C22H23F2N5O4/c1-22(2,3)12-6-4-11(5-7-12)20(32)28-18-15-19(26-9-25-18)29(10-27-15)21-14(17(23)24)16(31)13(8-30)33-21/h4-7,9-10,13,16,21,30-31H,8H2,1-3H3,(H,25,26,28,32)/t13-,16?,21-/m1/s1.
What are the key properties of 4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide?
4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 459.45 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[9-[(2R,5R)-3-(difluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 68987878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).