N-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide

C21H22FN3O3S — CID 118683760

IUPACN-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide
SMILESCC[C@]1(CO)O[C@@H](c2csc3c(NC(=O)c4ccccc4)ncnc23)[C@H](F)[C@@H]1C
InChIInChI=1S/C21H22FN3O3S/c1-3-21(10-26)12(2)15(22)17(28-21)14-9-29-18-16(14)23-11-24-19(18)25-20(27)13-7-5-4-6-8-13/h4-9,11-12,15,17,26H,3,10H2,1-2H3,(H,23,24,25,27)/t12-,15+,17-,21+/m0/s1
InChIKeyQDWRCSOAPBCFBG-AIZKLWNNSA-N
MW415.49 g/mol
LogP4.13
Rot. Bonds5

About N-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide

N-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide (PubChem CID 118683760) has the molecular formula C21H22FN3O3S and a molecular weight of 415.49 g/mol. Its IUPAC name is N-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide
PubChem CID118683760
Molecular FormulaC21H22FN3O3S
Molecular Weight415.49 g/mol
Exact Mass415.14
IUPAC NameN-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide
SMILESCC[C@]1(CO)O[C@@H](c2csc3c(NC(=O)c4ccccc4)ncnc23)[C@H](F)[C@@H]1C
InChIInChI=1S/C21H22FN3O3S/c1-3-21(10-26)12(2)15(22)17(28-21)14-9-29-18-16(14)23-11-24-19(18)25-20(27)13-7-5-4-6-8-13/h4-9,11-12,15,17,26H,3,10H2,1-2H3,(H,23,24,25,27)/t12-,15+,17-,21+/m0/s1
InChIKeyQDWRCSOAPBCFBG-AIZKLWNNSA-N
XLogP4.13
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

acetonitrile;azane;N-[7-[(2S,3R,4R,5R)-5-cyano-5-ethyl-3-fluoro-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;bis(N-[7-[(2S,3R,4R,5R)-5-cyano-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide);deuterio(iodo)methane;N-[7-[(2S,3R,4R,5R)-5-ethyl-3-fluoro-5-[(E)-hydroxyiminomethyl]-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide;methanol;oxolane
CID 172953206
[[(2R,3R,4R,5S)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-ethyl-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 134168005
[(2S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate
CID 173464909
ethyl (2S,3R,4S,5R)-2-(6-benzamidopurin-9-yl)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carboxylate
CID 142636813
N-[9-[(1R,3R,4S)-1-ethyl-7-methyl-6-methylidene-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide
CID 165004962
N-[9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 126544773
N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071390
N-[9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071389
N-[9-[(2R,3S)-3-ethoxy-4-methyloxetan-2-yl]purin-6-yl]benzamide
CID 126703595
[(2R,3S,4R,5R)-2-(6-benzamidopurin-9-yl)-4-fluoro-5-(hydroxymethyl)oxolan-3-yl]oxy-hydroxy-oxophosphanium
CID 129081134
[4-[[(7-benzamidothieno[3,2-d]pyrimidin-4-yl)amino]methyl]phenyl]boronic acid
CID 165130569
[(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-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide (CID 118683760) is N-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide is CC[C@]1(CO)O[C@@H](c2csc3c(NC(=O)c4ccccc4)ncnc23)[C@H](F)[C@@H]1C.
What is the InChIKey of N-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide?
The InChIKey is QDWRCSOAPBCFBG-AIZKLWNNSA-N. The full InChI is InChI=1S/C21H22FN3O3S/c1-3-21(10-26)12(2)15(22)17(28-21)14-9-29-18-16(14)23-11-24-19(18)25-20(27)13-7-5-4-6-8-13/h4-9,11-12,15,17,26H,3,10H2,1-2H3,(H,23,24,25,27)/t12-,15+,17-,21+/m0/s1.
What are the key properties of N-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide?
N-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide has a molecular weight of 415.49 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-[(2S,3R,4R,5S)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]thieno[3,2-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 118683760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).