5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine

C22H18ClN5O — CID 137431867

IUPAC5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1NC1COC1
InChIInChI=1S/C22H18ClN5O/c23-17-10-15(9-14-7-4-8-25-18(14)17)20-19(13-5-2-1-3-6-13)27-21(24)22(28-20)26-16-11-29-12-16/h1-10,16H,11-12H2,(H2,24,27)(H,26,28)
InChIKeyQXLXMBYYDIMEHV-UHFFFAOYSA-N
MW403.87 g/mol
LogP4.41
Rot. Bonds4

About 5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine

5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine (PubChem CID 137431867) has the molecular formula C22H18ClN5O and a molecular weight of 403.87 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine
PubChem CID137431867
Molecular FormulaC22H18ClN5O
Molecular Weight403.87 g/mol
Exact Mass403.12
IUPAC Name5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1NC1COC1
InChIInChI=1S/C22H18ClN5O/c23-17-10-15(9-14-7-4-8-25-18(14)17)20-19(13-5-2-1-3-6-13)27-21(24)22(28-20)26-16-11-29-12-16/h1-10,16H,11-12H2,(H2,24,27)(H,26,28)
InChIKeyQXLXMBYYDIMEHV-UHFFFAOYSA-N
XLogP4.41
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine (CID 137431867) is 5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine is Nc1nc(-c2ccccc2)c(-c2cc(Cl)c3ncccc3c2)nc1NC1COC1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine?
The InChIKey is QXLXMBYYDIMEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O/c23-17-10-15(9-14-7-4-8-25-18(14)17)20-19(13-5-2-1-3-6-13)27-21(24)22(28-20)26-16-11-29-12-16/h1-10,16H,11-12H2,(H2,24,27)(H,26,28).
What are the key properties of 5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine?
5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine has a molecular weight of 403.87 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-3-N-(oxetan-3-yl)-6-phenylpyrazine-2,3-diamine is sourced from PubChem (CID 137431867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).