3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide

C27H25ClFN5O2 — CID 154604352

IUPAC3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide
SMILESNc1nc(-c2ccc(F)cc2)c(-c2cc(Cl)c3ncccc3c2)nc1C(=O)NCCC1CCOCC1
InChIInChI=1S/C27H25ClFN5O2/c28-21-15-19(14-18-2-1-10-31-22(18)21)24-23(17-3-5-20(29)6-4-17)34-26(30)25(33-24)27(35)32-11-7-16-8-12-36-13-9-16/h1-6,10,14-16H,7-9,11-13H2,(H2,30,34)(H,32,35)
InChIKeyLCAPRGIFFPPNFA-UHFFFAOYSA-N
MW505.98 g/mol
LogP5.28
Rot. Bonds6

About 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide

3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide (PubChem CID 154604352) has the molecular formula C27H25ClFN5O2 and a molecular weight of 505.98 g/mol. Its IUPAC name is 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide
PubChem CID154604352
Molecular FormulaC27H25ClFN5O2
Molecular Weight505.98 g/mol
Exact Mass505.17
IUPAC Name3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide
SMILESNc1nc(-c2ccc(F)cc2)c(-c2cc(Cl)c3ncccc3c2)nc1C(=O)NCCC1CCOCC1
InChIInChI=1S/C27H25ClFN5O2/c28-21-15-19(14-18-2-1-10-31-22(18)21)24-23(17-3-5-20(29)6-4-17)34-26(30)25(33-24)27(35)32-11-7-16-8-12-36-13-9-16/h1-6,10,14-16H,7-9,11-13H2,(H2,30,34)(H,32,35)
InChIKeyLCAPRGIFFPPNFA-UHFFFAOYSA-N
XLogP5.28
TPSA103.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.98
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide (CID 154604352) is 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide is Nc1nc(-c2ccc(F)cc2)c(-c2cc(Cl)c3ncccc3c2)nc1C(=O)NCCC1CCOCC1.
What is the InChIKey of 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide?
The InChIKey is LCAPRGIFFPPNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN5O2/c28-21-15-19(14-18-2-1-10-31-22(18)21)24-23(17-3-5-20(29)6-4-17)34-26(30)25(33-24)27(35)32-11-7-16-8-12-36-13-9-16/h1-6,10,14-16H,7-9,11-13H2,(H2,30,34)(H,32,35).
What are the key properties of 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide?
3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide has a molecular weight of 505.98 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(8-chloroquinolin-6-yl)-5-(4-fluorophenyl)-N-[2-(oxan-4-yl)ethyl]pyrazine-2-carboxamide is sourced from PubChem (CID 154604352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).