5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine

C22H22ClN7O — CID 154604569

IUPAC5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine
SMILESCn1ccc(-c2nc(N)c(NC3CCOCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C22H22ClN7O/c1-30-8-4-17(29-30)20-19(14-11-13-3-2-7-25-18(13)16(23)12-14)28-22(21(24)27-20)26-15-5-9-31-10-6-15/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3,(H2,24,27)(H,26,28)
InChIKeyZYVQZFRYXUVZGH-UHFFFAOYSA-N
MW435.92 g/mol
LogP3.92
Rot. Bonds4

About 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine

5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine (PubChem CID 154604569) has the molecular formula C22H22ClN7O and a molecular weight of 435.92 g/mol. Its IUPAC name is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine.

Molecular Properties

Compound Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine
PubChem CID154604569
Molecular FormulaC22H22ClN7O
Molecular Weight435.92 g/mol
Exact Mass435.16
IUPAC Name5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine
SMILESCn1ccc(-c2nc(N)c(NC3CCOCC3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C22H22ClN7O/c1-30-8-4-17(29-30)20-19(14-11-13-3-2-7-25-18(13)16(23)12-14)28-22(21(24)27-20)26-15-5-9-31-10-6-15/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3,(H2,24,27)(H,26,28)
InChIKeyZYVQZFRYXUVZGH-UHFFFAOYSA-N
XLogP3.92
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.92
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine?
The IUPAC name of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine (CID 154604569) is 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine.
What is the SMILES notation for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine?
The canonical SMILES for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine is Cn1ccc(-c2nc(N)c(NC3CCOCC3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine?
The InChIKey is ZYVQZFRYXUVZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O/c1-30-8-4-17(29-30)20-19(14-11-13-3-2-7-25-18(13)16(23)12-14)28-22(21(24)27-20)26-15-5-9-31-10-6-15/h2-4,7-8,11-12,15H,5-6,9-10H2,1H3,(H2,24,27)(H,26,28).
What are the key properties of 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine?
5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine has a molecular weight of 435.92 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-(oxan-4-yl)pyrazine-2,3-diamine is sourced from PubChem (CID 154604569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).