(2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

C21H21FN6O4 — CID 147720243

IUPAC(2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESC[C@H]1COc2c(N3CCC(Nc4ncc(N)cn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C21H21FN6O4/c1-10-9-32-19-16-13(18(29)14(20(30)31)8-28(10)16)4-15(22)17(19)27-3-2-12(7-27)26-21-24-5-11(23)6-25-21/h4-6,8,10,12H,2-3,7,9,23H2,1H3,(H,30,31)(H,24,25,26)/t10-,12?/m0/s1
InChIKeyGWKUCBMAHWVBHO-NUHJPDEHSA-N
MW440.44 g/mol
LogP1.86
Rot. Bonds4

About (2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid

(2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (PubChem CID 147720243) has the molecular formula C21H21FN6O4 and a molecular weight of 440.44 g/mol. Its IUPAC name is (2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
PubChem CID147720243
Molecular FormulaC21H21FN6O4
Molecular Weight440.44 g/mol
Exact Mass440.16
IUPAC Name(2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
SMILESC[C@H]1COc2c(N3CCC(Nc4ncc(N)cn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
InChIInChI=1S/C21H21FN6O4/c1-10-9-32-19-16-13(18(29)14(20(30)31)8-28(10)16)4-15(22)17(19)27-3-2-12(7-27)26-21-24-5-11(23)6-25-21/h4-6,8,10,12H,2-3,7,9,23H2,1H3,(H,30,31)(H,24,25,26)/t10-,12?/m0/s1
InChIKeyGWKUCBMAHWVBHO-NUHJPDEHSA-N
XLogP1.86
TPSA135.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid with MolForge

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Related Compounds

(2S)-6-[(3R)-3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;2-N-cyclopentylpyrimidine-2,5-diamine;(2S)-6,7-difluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 158897802
(2S)-7-fluoro-2-methyl-10-oxo-6-[3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486716
(2S)-6-[[(3R)-1-(5-aminopyrimidin-2-yl)pyrrolidin-3-yl]amino]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486674
bis((2S)-7-fluoro-2-methyl-6-[(3R)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid);(2S)-7-fluoro-2-methyl-6-[(3S)-3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[3-[(5-methylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-6-[[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]amino]-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 161056964
(2S)-6-[(3R)-3-[(4,6-dimethylpyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486675
(2S)-7-fluoro-2-methyl-10-oxo-6-[(3S)-3-(quinazolin-4-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 142486829
CID 174110764
CID 174110764
(2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrazin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrazin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylamino)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;(2S)-7-fluoro-2-methyl-10-oxo-6-(4-pyrimidin-2-ylpiperazin-1-yl)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 161300539
7-fluoro-6-(3-hydroxypyrrolidin-1-yl)-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 13060064
(2S)-7-fluoro-6-[(3S)-3-hydroxypyrrolidin-1-yl]-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid;hydrate
CID 122187695
(2S)-7-fluoro-2-methyl-10-oxo-6-[(3R)-3-(pyrimidin-2-ylmethyl)pyrrolidin-1-yl]-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 158402259
(2S)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 86573517

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The IUPAC name of (2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid (CID 147720243) is (2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid.
What is the SMILES notation for (2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The canonical SMILES for (2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is C[C@H]1COc2c(N3CCC(Nc4ncc(N)cn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.
What is the InChIKey of (2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
The InChIKey is GWKUCBMAHWVBHO-NUHJPDEHSA-N. The full InChI is InChI=1S/C21H21FN6O4/c1-10-9-32-19-16-13(18(29)14(20(30)31)8-28(10)16)4-15(22)17(19)27-3-2-12(7-27)26-21-24-5-11(23)6-25-21/h4-6,8,10,12H,2-3,7,9,23H2,1H3,(H,30,31)(H,24,25,26)/t10-,12?/m0/s1.
What are the key properties of (2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid?
(2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid has a molecular weight of 440.44 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[3-[(5-aminopyrimidin-2-yl)amino]pyrrolidin-1-yl]-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid is sourced from PubChem (CID 147720243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).