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

C33H36FN7O — CID 71763606

IUPAC1-(8-fluoro-2-phenyl-4-propan-2-yloxyquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
SMILESCC(C)Oc1cc(-c2ccccc2)nc2c(F)c(-c3nc(C4CC(N5CCN(C)CC5)C4)n4ccnc(N)c34)ccc12
InChIInChI=1S/C33H36FN7O/c1-20(2)42-27-19-26(21-7-5-4-6-8-21)37-29-24(27)9-10-25(28(29)34)30-31-32(35)36-11-12-41(31)33(38-30)22-17-23(18-22)40-15-13-39(3)14-16-40/h4-12,19-20,22-23H,13-18H2,1-3H3,(H2,35,36)
InChIKeyBTFIGOTWBHFEOU-UHFFFAOYSA-N
MW565.70 g/mol
LogP5.61
Rot. Bonds6

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

1-(8-fluoro-2-phenyl-4-propan-2-yloxyquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 71763606) has the molecular formula C33H36FN7O and a molecular weight of 565.70 g/mol. Its IUPAC name is 1-(8-fluoro-2-phenyl-4-propan-2-yloxyquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

Compound Name1-(8-fluoro-2-phenyl-4-propan-2-yloxyquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
PubChem CID71763606
Molecular FormulaC33H36FN7O
Molecular Weight565.70 g/mol
Exact Mass565.30
IUPAC Name1-(8-fluoro-2-phenyl-4-propan-2-yloxyquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
SMILESCC(C)Oc1cc(-c2ccccc2)nc2c(F)c(-c3nc(C4CC(N5CCN(C)CC5)C4)n4ccnc(N)c34)ccc12
InChIInChI=1S/C33H36FN7O/c1-20(2)42-27-19-26(21-7-5-4-6-8-21)37-29-24(27)9-10-25(28(29)34)30-31-32(35)36-11-12-41(31)33(38-30)22-17-23(18-22)40-15-13-39(3)14-16-40/h4-12,19-20,22-23H,13-18H2,1-3H3,(H2,35,36)
InChIKeyBTFIGOTWBHFEOU-UHFFFAOYSA-N
XLogP5.61
TPSA84.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(8-fluoro-2-phenyl-4-propan-2-yloxyquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
The IUPAC name of 1-(8-fluoro-2-phenyl-4-propan-2-yloxyquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine (CID 71763606) is 1-(8-fluoro-2-phenyl-4-propan-2-yloxyquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine.
What is the SMILES notation for 1-(8-fluoro-2-phenyl-4-propan-2-yloxyquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
The canonical SMILES for 1-(8-fluoro-2-phenyl-4-propan-2-yloxyquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine is CC(C)Oc1cc(-c2ccccc2)nc2c(F)c(-c3nc(C4CC(N5CCN(C)CC5)C4)n4ccnc(N)c34)ccc12.
What is the InChIKey of 1-(8-fluoro-2-phenyl-4-propan-2-yloxyquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
The InChIKey is BTFIGOTWBHFEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O/c1-20(2)42-27-19-26(21-7-5-4-6-8-21)37-29-24(27)9-10-25(28(29)34)30-31-32(35)36-11-12-41(31)33(38-30)22-17-23(18-22)40-15-13-39(3)14-16-40/h4-12,19-20,22-23H,13-18H2,1-3H3,(H2,35,36).
What are the key properties of 1-(8-fluoro-2-phenyl-4-propan-2-yloxyquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?
1-(8-fluoro-2-phenyl-4-propan-2-yloxyquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 565.70 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-fluoro-2-phenyl-4-propan-2-yloxyquinolin-7-yl)-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 71763606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).