N-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide

C37H30FN5O2 — CID 44523551

IUPACN-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide
SMILESC=C1C[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H30FN5O2/c1-25-22-30(43-24-41-32-34(39-23-40-35(32)43)42-36(44)26-14-6-2-7-15-26)31(38)33(25)45-37(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,23-24,30-31,33H,1,22H2,(H,39,40,42,44)/t30-,31-,33-/m1/s1
InChIKeyOAAQODNIZBGXJC-FMPXFOGJSA-N
MW595.68 g/mol
LogP7.30
Rot. Bonds8

About N-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide

N-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide (PubChem CID 44523551) has the molecular formula C37H30FN5O2 and a molecular weight of 595.68 g/mol. Its IUPAC name is N-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide.

Molecular Properties

Compound NameN-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide
PubChem CID44523551
Molecular FormulaC37H30FN5O2
Molecular Weight595.68 g/mol
Exact Mass595.24
IUPAC NameN-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide
SMILESC=C1C[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H30FN5O2/c1-25-22-30(43-24-41-32-34(39-23-40-35(32)43)42-36(44)26-14-6-2-7-15-26)31(38)33(25)45-37(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,23-24,30-31,33H,1,22H2,(H,39,40,42,44)/t30-,31-,33-/m1/s1
InChIKeyOAAQODNIZBGXJC-FMPXFOGJSA-N
XLogP7.30
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.68
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

N-[9-[(2R,3R,4R)-3-fluoro-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 175295617
N-[9-[(2R,4S,5R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 155627837
N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide
CID 158644304
N-[9-[(2R,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methylidene-5-(trityloxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 10556841
N-[9-[(2R,3S,4R,5R)-4-fluoro-3-hydroxy-5-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]oxolan-2-yl]purin-6-yl]benzamide
CID 14805376
N-[9-[5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluoro-3-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 172642379
N-[9-[(2R,3R,4R)-5-(aminomethyl)-3-[bis(4-methoxyphenyl)-phenylmethoxy]-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 158619840
N-[9-[(2R,4aR,7R,8S)-8-fluoro-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-yl]benzamide
CID 58060808
N-[9-[(1R,2S,3S)-2-(hydroxymethyl)-3-[[(4-methoxyphenyl)-diphenylmethoxy]methyl]-4-methylidenecyclobutyl]purin-6-yl]benzamide
CID 150293364
N-[9-[(3R,4S)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]purin-6-yl]benzamide
CID 178066679
N-[9-[3-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]cyclopentyl]purin-6-yl]benzamide
CID 14254918
[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-4-fluorooxolan-3-yl] hydrogen carbonate
CID 163464988

Frequently Asked Questions

What is the IUPAC name of N-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide?
The IUPAC name of N-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide (CID 44523551) is N-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide.
What is the SMILES notation for N-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide?
The canonical SMILES for N-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide is C=C1C[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](F)[C@@H]1OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide?
The InChIKey is OAAQODNIZBGXJC-FMPXFOGJSA-N. The full InChI is InChI=1S/C37H30FN5O2/c1-25-22-30(43-24-41-32-34(39-23-40-35(32)43)42-36(44)26-14-6-2-7-15-26)31(38)33(25)45-37(27-16-8-3-9-17-27,28-18-10-4-11-19-28)29-20-12-5-13-21-29/h2-21,23-24,30-31,33H,1,22H2,(H,39,40,42,44)/t30-,31-,33-/m1/s1.
What are the key properties of N-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide?
N-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide has a molecular weight of 595.68 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(1R,2R,3R)-2-fluoro-4-methylidene-3-trityloxycyclopentyl]purin-6-yl]benzamide is sourced from PubChem (CID 44523551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).