(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

C43H44F3N11O8 — CID 158897802

About (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

(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 (PubChem CID 158897802) has the molecular formula C43H44F3N11O8 and a molecular weight of 899.89 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 158897802
• Molecular Formula: C43H44F3N11O8
• Molecular Weight: 899.89 g/mol
• Exact Mass: 899.33
• IUPAC Name: (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
• SMILES: C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CC[C@@H](Nc4ncc(N)cn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.Nc1cnc(NC2CCCC2)nc1
• InChI: InChI=1S/C21H21FN6O4.C13H9F2NO4.C9H14N4/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;1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19;10-7-5-11-9(12-6-7)13-8-3-1-2-4-8/h4-6,8,10,12H,2-3,7,9,23H2,1H3,(H,30,31)(H,24,25,26);2-3,5H,4H2,1H3,(H,18,19);5-6,8H,1-4,10H2,(H,11,12,13)/t10-,12+;5-;/m00./s1
• InChIKey: JFBCIAWKAYLGFL-WPQRJVSOSA-N
• XLogP: 5.20
• TPSA: 267.96 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	899.89
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)O)cn1c23.C[C@H]1COc2c(N3CC[C@@H](Nc4ncc(N)cn4)C3)c(F)cc3c(=O)c(C(=O)O)cn1c23.Nc1cnc(NC2CCCC2)nc1.

What is the InChIKey of (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?

The InChIKey is JFBCIAWKAYLGFL-WPQRJVSOSA-N. The full InChI is InChI=1S/C21H21FN6O4.C13H9F2NO4.C9H14N4/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;1-5-4-20-12-9(15)8(14)2-6-10(12)16(5)3-7(11(6)17)13(18)19;10-7-5-11-9(12-6-7)13-8-3-1-2-4-8/h4-6,8,10,12H,2-3,7,9,23H2,1H3,(H,30,31)(H,24,25,26);2-3,5H,4H2,1H3,(H,18,19);5-6,8H,1-4,10H2,(H,11,12,13)/t10-,12+;5-;/m00./s1.

What are the key properties of (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?

(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 has a molecular weight of 899.89 g/mol, XLogP of 5.20, 7 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 158897802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).