5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine

C26H19ClFN5 — CID 137430425

IUPAC5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C26H19ClFN5/c27-21-14-19(13-18-7-4-12-30-22(18)21)24-23(17-5-2-1-3-6-17)32-25(29)26(33-24)31-15-16-8-10-20(28)11-9-16/h1-14H,15H2,(H2,29,32)(H,31,33)
InChIKeyYDZMBTWBOSURMB-UHFFFAOYSA-N
MW455.92 g/mol
LogP6.35
Rot. Bonds5

About 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine

5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine (PubChem CID 137430425) has the molecular formula C26H19ClFN5 and a molecular weight of 455.92 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine
PubChem CID137430425
Molecular FormulaC26H19ClFN5
Molecular Weight455.92 g/mol
Exact Mass455.13
IUPAC Name5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1NCc1ccc(F)cc1
InChIInChI=1S/C26H19ClFN5/c27-21-14-19(13-18-7-4-12-30-22(18)21)24-23(17-5-2-1-3-6-17)32-25(29)26(33-24)31-15-16-8-10-20(28)11-9-16/h1-14H,15H2,(H2,29,32)(H,31,33)
InChIKeyYDZMBTWBOSURMB-UHFFFAOYSA-N
XLogP6.35
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 24944522
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CID 44405470
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CID 117827337

Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine (CID 137430425) is 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1NCc1ccc(F)cc1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine?
The InChIKey is YDZMBTWBOSURMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClFN5/c27-21-14-19(13-18-7-4-12-30-22(18)21)24-23(17-5-2-1-3-6-17)32-25(29)26(33-24)31-15-16-8-10-20(28)11-9-16/h1-14H,15H2,(H2,29,32)(H,31,33).
What are the key properties of 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine?
5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine has a molecular weight of 455.92 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-3-N-[(4-fluorophenyl)methyl]-6-phenylpyrazine-2,3-diamine is sourced from PubChem (CID 137430425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).