(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

C21H21FN6O4 — CID 142486674

About (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

(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 (PubChem CID 142486674) has the molecular formula C21H21FN6O4 and a molecular weight of 440.44 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 142486674
• Molecular Formula: C21H21FN6O4
• Molecular Weight: 440.44 g/mol
• Exact Mass: 440.16
• IUPAC Name: (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
• SMILES: C[C@H]1COc2c(N[C@@H]3CCN(c4ncc(N)cn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23
• InChI: InChI=1S/C21H21FN6O4/c1-10-9-32-19-16(26-12-2-3-27(7-12)21-24-5-11(23)6-25-21)15(22)4-13-17(19)28(10)8-14(18(13)29)20(30)31/h4-6,8,10,12,26H,2-3,7,9,23H2,1H3,(H,30,31)/t10-,12+/m0/s1
• InChIKey: PNHZGOPVQZPWBC-CMPLNLGQSA-N
• XLogP: 1.86
• TPSA: 135.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.44
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H]1COc2c(N[C@@H]3CCN(c4ncc(N)cn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.

What is the InChIKey of (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?

The InChIKey is PNHZGOPVQZPWBC-CMPLNLGQSA-N. The full InChI is InChI=1S/C21H21FN6O4/c1-10-9-32-19-16(26-12-2-3-27(7-12)21-24-5-11(23)6-25-21)15(22)4-13-17(19)28(10)8-14(18(13)29)20(30)31/h4-6,8,10,12,26H,2-3,7,9,23H2,1H3,(H,30,31)/t10-,12+/m0/s1.

What are the key properties of (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?

(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 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-[[(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 is sourced from PubChem (CID 142486674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).