propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate

C24H33FN5O5P — CID 134425230

IUPACpropan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
SMILESCCC(COP(NC(C)C(=O)OC(C)C)Oc1ccccc1)OC(C)n1cc(F)c2c(N)ncnc21
InChIInChI=1S/C24H33FN5O5P/c1-6-18(34-17(5)30-12-20(25)21-22(26)27-14-28-23(21)30)13-32-36(35-19-10-8-7-9-11-19)29-16(4)24(31)33-15(2)3/h7-12,14-18,29H,6,13H2,1-5H3,(H2,26,27,28)
InChIKeyDSFIUQNFTXLVJE-UHFFFAOYSA-N
MW521.53 g/mol
LogP4.72
Rot. Bonds13

About propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate

propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate (PubChem CID 134425230) has the molecular formula C24H33FN5O5P and a molecular weight of 521.53 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
PubChem CID134425230
Molecular FormulaC24H33FN5O5P
Molecular Weight521.53 g/mol
Exact Mass521.22
IUPAC Namepropan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
SMILESCCC(COP(NC(C)C(=O)OC(C)C)Oc1ccccc1)OC(C)n1cc(F)c2c(N)ncnc21
InChIInChI=1S/C24H33FN5O5P/c1-6-18(34-17(5)30-12-20(25)21-22(26)27-14-28-23(21)30)13-32-36(35-19-10-8-7-9-11-19)29-16(4)24(31)33-15(2)3/h7-12,14-18,29H,6,13H2,1-5H3,(H2,26,27,28)
InChIKeyDSFIUQNFTXLVJE-UHFFFAOYSA-N
XLogP4.72
TPSA122.75 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[1-(2-amino-6-ethoxypurin-9-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate
CID 144985309
propan-2-yl (2S)-2-[[[3-methyl-2-[2-[6-(methylamino)purin-9-yl]ethyl]butoxy]-phenoxyphosphanyl]amino]propanoate
CID 166877392
2,2-dimethylpropyl 2-[[2-[1-[6-ethoxy-2-(propylamino)purin-9-yl]ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate;ethane;thiohydroxylamine
CID 144985316
(2S)-2-[(1R)-1-(4,5-diaminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butan-1-ol
CID 143936926
propan-2-yl (2R)-2-[[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methoxy-phenoxyphosphanyl]amino]propanoate
CID 168931450
ethane;propan-2-yl (2R)-2-[[methyl(phenoxy)phosphanyl]amino]propanoate
CID 144948822
propan-2-yl (2S)-2-[[[(2S)-2-[(1R)-1-[2-amino-6-(methylamino)purin-9-yl]ethoxy]butoxy]-phenoxyphosphoryl]amino]propanoate
CID 166711838
propan-2-yl (2S)-2-[[[(1R,2R,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-2-hydroxy-5-methylidenecyclopentyl]methoxy-phenoxyphosphanyl]amino]propanoate
CID 177345570
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158737137
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-2-[[[[(2R)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphanyl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
CID 90048788
1-phenylethyl 2-[[[2-methoxy-4-[methyl-[(Z)-3-oxoprop-1-enyl]amino]pentoxy]-phenoxyphosphanyl]amino]propanoate
CID 130280986
propan-2-yl 2-[[[4-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-7-fluoro-3,4-dihydroxy-2-methoxyhept-5-ynoxy]-phenoxyphosphanyl]amino]propanoate
CID 145393169

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate (CID 134425230) is propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate is CCC(COP(NC(C)C(=O)OC(C)C)Oc1ccccc1)OC(C)n1cc(F)c2c(N)ncnc21.
What is the InChIKey of propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate?
The InChIKey is DSFIUQNFTXLVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN5O5P/c1-6-18(34-17(5)30-12-20(25)21-22(26)27-14-28-23(21)30)13-32-36(35-19-10-8-7-9-11-19)29-16(4)24(31)33-15(2)3/h7-12,14-18,29H,6,13H2,1-5H3,(H2,26,27,28).
What are the key properties of propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate?
propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate has a molecular weight of 521.53 g/mol, XLogP of 4.72, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-[1-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]butoxy-phenoxyphosphanyl]amino]propanoate is sourced from PubChem (CID 134425230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).