methyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate

C21H25FN8O2 — CID 46898876

IUPACmethyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc3c(C)c(F)ccc3cc2[C@H](C)Nc2ncnc(N)n2)CC1
InChIInChI=1S/C21H25FN8O2/c1-12-16(22)5-4-14-10-15(13(2)26-20-25-11-24-19(23)28-20)18(27-17(12)14)29-6-8-30(9-7-29)21(31)32-3/h4-5,10-11,13H,6-9H2,1-3H3,(H3,23,24,25,26,28)/t13-/m0/s1
InChIKeyGYJNULFYIRYNKN-ZDUSSCGKSA-N
MW440.48 g/mol
LogP2.51
Rot. Bonds4

About methyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate

methyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate (PubChem CID 46898876) has the molecular formula C21H25FN8O2 and a molecular weight of 440.48 g/mol. Its IUPAC name is methyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate
PubChem CID46898876
Molecular FormulaC21H25FN8O2
Molecular Weight440.48 g/mol
Exact Mass440.21
IUPAC Namemethyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2nc3c(C)c(F)ccc3cc2[C@H](C)Nc2ncnc(N)n2)CC1
InChIInChI=1S/C21H25FN8O2/c1-12-16(22)5-4-14-10-15(13(2)26-20-25-11-24-19(23)28-20)18(27-17(12)14)29-6-8-30(9-7-29)21(31)32-3/h4-5,10-11,13H,6-9H2,1-3H3,(H3,23,24,25,26,28)/t13-/m0/s1
InChIKeyGYJNULFYIRYNKN-ZDUSSCGKSA-N
XLogP2.51
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate?
The IUPAC name of methyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate (CID 46898876) is methyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for methyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate is COC(=O)N1CCN(c2nc3c(C)c(F)ccc3cc2[C@H](C)Nc2ncnc(N)n2)CC1.
What is the InChIKey of methyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate?
The InChIKey is GYJNULFYIRYNKN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25FN8O2/c1-12-16(22)5-4-14-10-15(13(2)26-20-25-11-24-19(23)28-20)18(27-17(12)14)29-6-8-30(9-7-29)21(31)32-3/h4-5,10-11,13H,6-9H2,1-3H3,(H3,23,24,25,26,28)/t13-/m0/s1.
What are the key properties of methyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate?
methyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate has a molecular weight of 440.48 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(1S)-1-[(4-amino-1,3,5-triazin-2-yl)amino]ethyl]-7-fluoro-8-methylquinolin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46898876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).