5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine

C30H31FN8 — CID 11699297

IUPAC5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(-c2ccccc2)nc2c(F)c(-c3nc(C4CC(N5CCN(C)CC5)C4)n4ncnc(N)c34)ccc12
InChIInChI=1S/C30H31FN8/c1-18-14-24(19-6-4-3-5-7-19)35-26-22(18)8-9-23(25(26)31)27-28-29(32)33-17-34-39(28)30(36-27)20-15-21(16-20)38-12-10-37(2)11-13-38/h3-9,14,17,20-21H,10-13,15-16H2,1-2H3,(H2,32,33,34)
InChIKeyVHBCWQQLABOFBN-UHFFFAOYSA-N
MW522.63 g/mol
LogP4.53
Rot. Bonds4

About 5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine

5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine (PubChem CID 11699297) has the molecular formula C30H31FN8 and a molecular weight of 522.63 g/mol. Its IUPAC name is 5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine
PubChem CID11699297
Molecular FormulaC30H31FN8
Molecular Weight522.63 g/mol
Exact Mass522.27
IUPAC Name5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine
SMILESCc1cc(-c2ccccc2)nc2c(F)c(-c3nc(C4CC(N5CCN(C)CC5)C4)n4ncnc(N)c34)ccc12
InChIInChI=1S/C30H31FN8/c1-18-14-24(19-6-4-3-5-7-19)35-26-22(18)8-9-23(25(26)31)27-28-29(32)33-17-34-39(28)30(36-27)20-15-21(16-20)38-12-10-37(2)11-13-38/h3-9,14,17,20-21H,10-13,15-16H2,1-2H3,(H2,32,33,34)
InChIKeyVHBCWQQLABOFBN-UHFFFAOYSA-N
XLogP4.53
TPSA88.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine with MolForge

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Related Compounds

ethane;1-(8-fluoro-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
CID 143120632
3-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-ol;1-[4-[3-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]ethanone;1-[4-[3-[8-amino-1-(4-methyl-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutyl]piperazin-1-yl]ethanone
CID 158563657
1-(4-methoxy-2-phenylquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
CID 71763143
5-(2-fluoro-3-methyl-4-phenoxycyclohexa-1,5-dien-1-yl)-7-[4-(4-methylpiperazin-1-yl)cyclohexyl]imidazo[5,1-f][1,2,4]triazin-4-amine
CID 166755595
7-cyclohexyl-5-(2-fluoro-4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-4-amine
CID 156857303
3-[4-amino-5-(2-methoxy-4-phenoxyphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methylcyclobutan-1-ol
CID 69017746
7-[8-methyl-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-1-yl]-2-phenylquinoline
CID 143120587
7-[4-amino-7-(3-hydroxy-3-methylcyclobutyl)imidazo[5,1-f][1,2,4]triazin-5-yl]-2-(1-bicyclo[1.1.1]pentanyl)-8-fluoroisoquinolin-1-one
CID 178177682
3-(4-methyl-2-phenylquinolin-7-yl)-1-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-4-ium-4-amine
CID 87101949
3-(3-methylcyclobutyl)-1-(4-methyl-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-8-amine
CID 70905183
4-[4-amino-5-(6-chloro-2-phenylquinolin-7-yl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxamide
CID 66677029
3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-(2-phenyl-3a,7a-dihydro-1,3-benzothiazol-5-yl)imidazo[1,5-a]pyrazin-8-amine
CID 59133032

Frequently Asked Questions

What is the IUPAC name of 5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine (CID 11699297) is 5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine is Cc1cc(-c2ccccc2)nc2c(F)c(-c3nc(C4CC(N5CCN(C)CC5)C4)n4ncnc(N)c34)ccc12.
What is the InChIKey of 5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine?
The InChIKey is VHBCWQQLABOFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8/c1-18-14-24(19-6-4-3-5-7-19)35-26-22(18)8-9-23(25(26)31)27-28-29(32)33-17-34-39(28)30(36-27)20-15-21(16-20)38-12-10-37(2)11-13-38/h3-9,14,17,20-21H,10-13,15-16H2,1-2H3,(H2,32,33,34).
What are the key properties of 5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine?
5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine has a molecular weight of 522.63 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-fluoro-4-methyl-2-phenylquinolin-7-yl)-7-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[5,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 11699297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).