N-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide

C24H21F3N6O5 — CID 89216272

IUPACN-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide
SMILESCC[C@]12CO[C@@H](C1O)[C@H](n1c(C#CCNC(=O)C(F)(F)F)nc3c(NC(=O)c4ccccc4)ncnc31)O2
InChIInChI=1S/C24H21F3N6O5/c1-2-23-11-37-16(17(23)34)21(38-23)33-14(9-6-10-28-22(36)24(25,26)27)31-15-18(29-12-30-19(15)33)32-20(35)13-7-4-3-5-8-13/h3-5,7-8,12,16-17,21,34H,2,10-11H2,1H3,(H,28,36)(H,29,30,32,35)/t16-,17?,21+,23-/m0/s1
InChIKeyNUPVNVJPMHPMEN-ADLSCUKJSA-N
MW530.46 g/mol
LogP1.55
Rot. Bonds5

About N-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide

N-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide (PubChem CID 89216272) has the molecular formula C24H21F3N6O5 and a molecular weight of 530.46 g/mol. Its IUPAC name is N-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide
PubChem CID89216272
Molecular FormulaC24H21F3N6O5
Molecular Weight530.46 g/mol
Exact Mass530.15
IUPAC NameN-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide
SMILESCC[C@]12CO[C@@H](C1O)[C@H](n1c(C#CCNC(=O)C(F)(F)F)nc3c(NC(=O)c4ccccc4)ncnc31)O2
InChIInChI=1S/C24H21F3N6O5/c1-2-23-11-37-16(17(23)34)21(38-23)33-14(9-6-10-28-22(36)24(25,26)27)31-15-18(29-12-30-19(15)33)32-20(35)13-7-4-3-5-8-13/h3-5,7-8,12,16-17,21,34H,2,10-11H2,1H3,(H,28,36)(H,29,30,32,35)/t16-,17?,21+,23-/m0/s1
InChIKeyNUPVNVJPMHPMEN-ADLSCUKJSA-N
XLogP1.55
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.46
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide (CID 89216272) is N-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide is CC[C@]12CO[C@@H](C1O)[C@H](n1c(C#CCNC(=O)C(F)(F)F)nc3c(NC(=O)c4ccccc4)ncnc31)O2.
What is the InChIKey of N-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide?
The InChIKey is NUPVNVJPMHPMEN-ADLSCUKJSA-N. The full InChI is InChI=1S/C24H21F3N6O5/c1-2-23-11-37-16(17(23)34)21(38-23)33-14(9-6-10-28-22(36)24(25,26)27)31-15-18(29-12-30-19(15)33)32-20(35)13-7-4-3-5-8-13/h3-5,7-8,12,16-17,21,34H,2,10-11H2,1H3,(H,28,36)(H,29,30,32,35)/t16-,17?,21+,23-/m0/s1.
What are the key properties of N-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide?
N-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide has a molecular weight of 530.46 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1S,3R,4S)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide is sourced from PubChem (CID 89216272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).