methyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate

C23H18FN7O2 — CID 59634713

IUPACmethyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccn2)c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIInChI=1S/C23H18FN7O2/c1-12(30-22-15(10-25)21(26)28-11-29-22)20-19(17-5-3-4-8-27-17)18(23(32)33-2)14-9-13(24)6-7-16(14)31-20/h3-9,11-12H,1-2H3,(H3,26,28,29,30)
InChIKeyJFQVWXMOYNFYTA-UHFFFAOYSA-N
MW443.44 g/mol
LogP3.64
Rot. Bonds5

About methyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate

methyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate (PubChem CID 59634713) has the molecular formula C23H18FN7O2 and a molecular weight of 443.44 g/mol. Its IUPAC name is methyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate
PubChem CID59634713
Molecular FormulaC23H18FN7O2
Molecular Weight443.44 g/mol
Exact Mass443.15
IUPAC Namemethyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate
SMILESCOC(=O)c1c(-c2ccccn2)c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIInChI=1S/C23H18FN7O2/c1-12(30-22-15(10-25)21(26)28-11-29-22)20-19(17-5-3-4-8-27-17)18(23(32)33-2)14-9-13(24)6-7-16(14)31-20/h3-9,11-12H,1-2H3,(H3,26,28,29,30)
InChIKeyJFQVWXMOYNFYTA-UHFFFAOYSA-N
XLogP3.64
TPSA139.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate 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 methyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate?
The IUPAC name of methyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate (CID 59634713) is methyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate?
The canonical SMILES for methyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate is COC(=O)c1c(-c2ccccn2)c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12.
What is the InChIKey of methyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate?
The InChIKey is JFQVWXMOYNFYTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7O2/c1-12(30-22-15(10-25)21(26)28-11-29-22)20-19(17-5-3-4-8-27-17)18(23(32)33-2)14-9-13(24)6-7-16(14)31-20/h3-9,11-12H,1-2H3,(H3,26,28,29,30).
What are the key properties of methyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate?
methyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate has a molecular weight of 443.44 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-3-pyridin-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 59634713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).