N-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide

C22H21ClN8O2 — CID 137431428

IUPACN-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide
SMILESCn1ccc(-c2nc(N)c(NC(=O)CN3CC(O)C3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C22H21ClN8O2/c1-30-6-4-16(29-30)20-19(13-7-12-3-2-5-25-18(12)15(23)8-13)28-22(21(24)27-20)26-17(33)11-31-9-14(32)10-31/h2-8,14,32H,9-11H2,1H3,(H2,24,27)(H,26,28,33)
InChIKeyZXABATBBLAMWTQ-UHFFFAOYSA-N
MW464.92 g/mol
LogP1.94
Rot. Bonds5

About N-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide

N-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide (PubChem CID 137431428) has the molecular formula C22H21ClN8O2 and a molecular weight of 464.92 g/mol. Its IUPAC name is N-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide
PubChem CID137431428
Molecular FormulaC22H21ClN8O2
Molecular Weight464.92 g/mol
Exact Mass464.15
IUPAC NameN-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide
SMILESCn1ccc(-c2nc(N)c(NC(=O)CN3CC(O)C3)nc2-c2cc(Cl)c3ncccc3c2)n1
InChIInChI=1S/C22H21ClN8O2/c1-30-6-4-16(29-30)20-19(13-7-12-3-2-5-25-18(12)15(23)8-13)28-22(21(24)27-20)26-17(33)11-31-9-14(32)10-31/h2-8,14,32H,9-11H2,1H3,(H2,24,27)(H,26,28,33)
InChIKeyZXABATBBLAMWTQ-UHFFFAOYSA-N
XLogP1.94
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.92
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrolidin-3-yl)methyl]urea
CID 137431124
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea
CID 137431126
5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-N-phenylpyrazine-2,3-diamine
CID 137431300
3-amino-6-(8-chloroquinolin-6-yl)-N-cyclobutyl-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
CID 137430748
3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-N-(oxetan-3-yl)pyrazine-2-carboxamide
CID 137430754
3-amino-6-(8-chloroquinolin-6-yl)-N-(4-fluorophenyl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxamide
CID 137430751
[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]urea
CID 137430386
5-(8-chloroquinolin-6-yl)-6-(1-methylpyrazol-3-yl)-3-(trifluoromethyl)pyrazin-2-amine
CID 137431195
(1-methylpyrrol-3-yl)methyl 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
CID 137430553
1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(cyclopentylmethyl)urea
CID 137431940
(1-methylpyrrol-3-yl) 3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazine-2-carboxylate
CID 137430996
N-[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]-1-methylpyrrolidine-3-carboxamide
CID 137431006

Frequently Asked Questions

What is the IUPAC name of N-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide?
The IUPAC name of N-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide (CID 137431428) is N-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide.
What is the SMILES notation for N-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide?
The canonical SMILES for N-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide is Cn1ccc(-c2nc(N)c(NC(=O)CN3CC(O)C3)nc2-c2cc(Cl)c3ncccc3c2)n1.
What is the InChIKey of N-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide?
The InChIKey is ZXABATBBLAMWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN8O2/c1-30-6-4-16(29-30)20-19(13-7-12-3-2-5-25-18(12)15(23)8-13)28-22(21(24)27-20)26-17(33)11-31-9-14(32)10-31/h2-8,14,32H,9-11H2,1H3,(H2,24,27)(H,26,28,33).
What are the key properties of N-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide?
N-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide has a molecular weight of 464.92 g/mol, XLogP of 1.94, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-2-(3-hydroxyazetidin-1-yl)acetamide is sourced from PubChem (CID 137431428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).