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

C22H16FN7O2 — CID 67511167

IUPAC2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid
SMILESN#Cc1c(N)ncnc1NCCc1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1
InChIInChI=1S/C22H16FN7O2/c23-12-4-5-15-13(9-12)18(22(31)32)19(16-3-1-2-7-26-16)17(30-15)6-8-27-21-14(10-24)20(25)28-11-29-21/h1-5,7,9,11H,6,8H2,(H,31,32)(H3,25,27,28,29)
InChIKeyFBBZBVMRCUCHGO-UHFFFAOYSA-N
MW429.42 g/mol
LogP3.03
Rot. Bonds6

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

2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid (PubChem CID 67511167) has the molecular formula C22H16FN7O2 and a molecular weight of 429.42 g/mol. Its IUPAC name is 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid
PubChem CID67511167
Molecular FormulaC22H16FN7O2
Molecular Weight429.42 g/mol
Exact Mass429.13
IUPAC Name2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid
SMILESN#Cc1c(N)ncnc1NCCc1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1
InChIInChI=1S/C22H16FN7O2/c23-12-4-5-15-13(9-12)18(22(31)32)19(16-3-1-2-7-26-16)17(30-15)6-8-27-21-14(10-24)20(25)28-11-29-21/h1-5,7,9,11H,6,8H2,(H,31,32)(H3,25,27,28,29)
InChIKeyFBBZBVMRCUCHGO-UHFFFAOYSA-N
XLogP3.03
TPSA150.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid?
The IUPAC name of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid (CID 67511167) is 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid.
What is the SMILES notation for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid?
The canonical SMILES for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid is N#Cc1c(N)ncnc1NCCc1nc2ccc(F)cc2c(C(=O)O)c1-c1ccccn1.
What is the InChIKey of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid?
The InChIKey is FBBZBVMRCUCHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN7O2/c23-12-4-5-15-13(9-12)18(22(31)32)19(16-3-1-2-7-26-16)17(30-15)6-8-27-21-14(10-24)20(25)28-11-29-21/h1-5,7,9,11H,6,8H2,(H,31,32)(H3,25,27,28,29).
What are the key properties of 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid?
2-[2-[(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 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylic acid is sourced from PubChem (CID 67511167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).