5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine

C27H25ClFN7 — CID 154604583

IUPAC5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine
SMILESCC(C)n1ccc(NCCc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1
InChIInChI=1S/C27H25ClFN7/c1-16(2)36-13-10-23(35-36)31-12-9-22-27(30)34-25(17-5-7-20(29)8-6-17)26(33-22)19-14-18-4-3-11-32-24(18)21(28)15-19/h3-8,10-11,13-16H,9,12H2,1-2H3,(H2,30,34)(H,31,35)
InChIKeyBLLZNTJHRJLHGK-UHFFFAOYSA-N
MW502.00 g/mol
LogP6.17
Rot. Bonds7

About 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine

5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine (PubChem CID 154604583) has the molecular formula C27H25ClFN7 and a molecular weight of 502.00 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine
PubChem CID154604583
Molecular FormulaC27H25ClFN7
Molecular Weight502.00 g/mol
Exact Mass501.18
IUPAC Name5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine
SMILESCC(C)n1ccc(NCCc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1
InChIInChI=1S/C27H25ClFN7/c1-16(2)36-13-10-23(35-36)31-12-9-22-27(30)34-25(17-5-7-20(29)8-6-17)26(33-22)19-14-18-4-3-11-32-24(18)21(28)15-19/h3-8,10-11,13-16H,9,12H2,1-2H3,(H2,30,34)(H,31,35)
InChIKeyBLLZNTJHRJLHGK-UHFFFAOYSA-N
XLogP6.17
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.00
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine (CID 154604583) is 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine is CC(C)n1ccc(NCCc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccc(F)cc3)nc2N)n1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine?
The InChIKey is BLLZNTJHRJLHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN7/c1-16(2)36-13-10-23(35-36)31-12-9-22-27(30)34-25(17-5-7-20(29)8-6-17)26(33-22)19-14-18-4-3-11-32-24(18)21(28)15-19/h3-8,10-11,13-16H,9,12H2,1-2H3,(H2,30,34)(H,31,35).
What are the key properties of 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine?
5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine has a molecular weight of 502.00 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-6-(4-fluorophenyl)-3-[2-[(1-propan-2-ylpyrazol-3-yl)amino]ethyl]pyrazin-2-amine is sourced from PubChem (CID 154604583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).