2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid

C22H16FN7O2 — CID 59634565

IUPAC2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1
InChIInChI=1S/C22H16FN7O2/c1-11(29-21-14(9-24)20(25)27-10-28-21)19-18(16-4-2-3-7-26-16)17(22(31)32)13-8-12(23)5-6-15(13)30-19/h2-8,10-11H,1H3,(H,31,32)(H3,25,27,28,29)/t11-/m0/s1
InChIKeyBAABMYVGVFFFCC-NSHDSACASA-N
MW429.42 g/mol
LogP3.55
Rot. Bonds5

About 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid

2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid (PubChem CID 59634565) has the molecular formula C22H16FN7O2 and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid
PubChem CID59634565
Molecular FormulaC22H16FN7O2
Molecular Weight429.42 g/mol
Exact Mass429.13
IUPAC Name2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1
InChIInChI=1S/C22H16FN7O2/c1-11(29-21-14(9-24)20(25)27-10-28-21)19-18(16-4-2-3-7-26-16)17(22(31)32)13-8-12(23)5-6-15(13)30-19/h2-8,10-11H,1H3,(H,31,32)(H3,25,27,28,29)/t11-/m0/s1
InChIKeyBAABMYVGVFFFCC-NSHDSACASA-N
XLogP3.55
TPSA150.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid?
The IUPAC name of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid (CID 59634565) is 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid is C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1.
What is the InChIKey of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid?
The InChIKey is BAABMYVGVFFFCC-NSHDSACASA-N. The full InChI is InChI=1S/C22H16FN7O2/c1-11(29-21-14(9-24)20(25)27-10-28-21)19-18(16-4-2-3-7-26-16)17(22(31)32)13-8-12(23)5-6-15(13)30-19/h2-8,10-11H,1H3,(H,31,32)(H3,25,27,28,29)/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid?
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid has a molecular weight of 429.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid is sourced from PubChem (CID 59634565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).