N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

C24H23F3N8O5 — CID 73051102

IUPACN-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCN(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c2n1)C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H23F3N8O5/c1-34(22(39)11-4-7-13(29-9-11)24(25,26)27)8-2-3-14-32-19(28)15-20(33-14)35(10-30-15)23-17(37)16(36)18(40-23)21(38)31-12-5-6-12/h4,7,9-10,12,16-18,23,36-37H,5-6,8H2,1H3,(H,31,38)(H2,28,32,33)/t16-,17+,18-,23+/m0/s1
InChIKeyXWOJZADJECAXOF-DDOIHHOZSA-N
MW560.49 g/mol
LogP-0.16
Rot. Bonds5

About N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide

N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 73051102) has the molecular formula C24H23F3N8O5 and a molecular weight of 560.49 g/mol. Its IUPAC name is N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID73051102
Molecular FormulaC24H23F3N8O5
Molecular Weight560.49 g/mol
Exact Mass560.17
IUPAC NameN-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCN(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c2n1)C(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H23F3N8O5/c1-34(22(39)11-4-7-13(29-9-11)24(25,26)27)8-2-3-14-32-19(28)15-20(33-14)35(10-30-15)23-17(37)16(36)18(40-23)21(38)31-12-5-6-12/h4,7,9-10,12,16-18,23,36-37H,5-6,8H2,1H3,(H,31,38)(H2,28,32,33)/t16-,17+,18-,23+/m0/s1
InChIKeyXWOJZADJECAXOF-DDOIHHOZSA-N
XLogP-0.16
TPSA181.61 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.49
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Related Compounds

N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide
CID 123180634
N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methylpyridine-4-carboxamide
CID 131974680
N-[3-[6-amino-9-[(3R,4S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutyl-6-fluoropyridine-3-carboxamide
CID 131974698
(2S,4S,5R)-5-[6-amino-2-[3-[cyclopentyl(methylcarbamoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 58092515
(2S,4S,5R)-5-[6-amino-2-[3-[methyl(4-phenylmethoxybutanoyl)amino]prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 159136302
(3S,4R)-5-[6-amino-2-[3-[(3-fluoro-4-methoxybenzoyl)-methylamino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 131974707
methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(cyclopropylmethyl)carbamate
CID 75311789
methyl N-[3-[6-amino-9-[5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-benzylcarbamate
CID 75311787
(2S,4R,5R)-5-[6-amino-2-[3-[cyclobutyl-(4-fluorobenzoyl)amino]prop-1-ynyl]purin-9-yl]-3,4-dihydroxy-N-methyloxolane-2-carboxamide
CID 118198234
N-[3-[6-amino-9-[(2R,3R,5S)-3,4-dihydroxy-5-(methylcarbamoyl)oxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-cyclobutylpyridazine-4-carboxamide
CID 118198254
(2S,3S,4R,5R)-5-[6-amino-2-[3-(2-methylphenoxy)prop-1-ynyl]purin-9-yl]-N-cyclopropyl-3,4-dihydroxyoxolane-2-carboxamide
CID 177442434
methyl N-[3-[6-amino-9-[(2R,3S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-(3-ethoxypropyl)carbamate
CID 58092525

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide (CID 73051102) is N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is CN(CC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NC4CC4)[C@@H](O)[C@H]3O)c2n1)C(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is XWOJZADJECAXOF-DDOIHHOZSA-N. The full InChI is InChI=1S/C24H23F3N8O5/c1-34(22(39)11-4-7-13(29-9-11)24(25,26)27)8-2-3-14-32-19(28)15-20(33-14)35(10-30-15)23-17(37)16(36)18(40-23)21(38)31-12-5-6-12/h4,7,9-10,12,16-18,23,36-37H,5-6,8H2,1H3,(H,31,38)(H2,28,32,33)/t16-,17+,18-,23+/m0/s1.
What are the key properties of N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 560.49 g/mol, XLogP of -0.16, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[6-amino-9-[(2R,3R,4S,5S)-5-(cyclopropylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]prop-2-ynyl]-N-methyl-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 73051102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).