3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine

C31H30F3N7 — CID 11678472

IUPAC3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine
SMILESCN1CCN(C2CC(c3nc(-c4ccc5c(C(F)(F)F)cc(-c6ccccc6)nc5c4)c4c(N)nccn34)C2)CC1
InChIInChI=1S/C31H30F3N7/c1-39-11-13-40(14-12-39)22-15-21(16-22)30-38-27(28-29(35)36-9-10-41(28)30)20-7-8-23-24(31(32,33)34)18-25(37-26(23)17-20)19-5-3-2-4-6-19/h2-10,17-18,21-22H,11-16H2,1H3,(H2,35,36)
InChIKeyIHGYMBSFHCYXGT-UHFFFAOYSA-N
MW557.62 g/mol
LogP5.71
Rot. Bonds4

About 3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine

3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 11678472) has the molecular formula C31H30F3N7 and a molecular weight of 557.62 g/mol. Its IUPAC name is 3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine
PubChem CID11678472
Molecular FormulaC31H30F3N7
Molecular Weight557.62 g/mol
Exact Mass557.25
IUPAC Name3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine
SMILESCN1CCN(C2CC(c3nc(-c4ccc5c(C(F)(F)F)cc(-c6ccccc6)nc5c4)c4c(N)nccn34)C2)CC1
InChIInChI=1S/C31H30F3N7/c1-39-11-13-40(14-12-39)22-15-21(16-22)30-38-27(28-29(35)36-9-10-41(28)30)20-7-8-23-24(31(32,33)34)18-25(37-26(23)17-20)19-5-3-2-4-6-19/h2-10,17-18,21-22H,11-16H2,1H3,(H2,35,36)
InChIKeyIHGYMBSFHCYXGT-UHFFFAOYSA-N
XLogP5.71
TPSA75.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.62
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine (CID 11678472) is 3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine is CN1CCN(C2CC(c3nc(-c4ccc5c(C(F)(F)F)cc(-c6ccccc6)nc5c4)c4c(N)nccn34)C2)CC1.
What is the InChIKey of 3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is IHGYMBSFHCYXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7/c1-39-11-13-40(14-12-39)22-15-21(16-22)30-38-27(28-29(35)36-9-10-41(28)30)20-7-8-23-24(31(32,33)34)18-25(37-26(23)17-20)19-5-3-2-4-6-19/h2-10,17-18,21-22H,11-16H2,1H3,(H2,35,36).
What are the key properties of 3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine?
3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 557.62 g/mol, XLogP of 5.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylpiperazin-1-yl)cyclobutyl]-1-[2-phenyl-4-(trifluoromethyl)quinolin-7-yl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 11678472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).