1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea

C23H24ClN9O — CID 137431125

IUPAC1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea
SMILESCN1CC(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1
InChIInChI=1S/C23H24ClN9O/c1-32-11-13(12-32)10-27-23(34)30-22-21(25)28-20(17-5-7-33(2)31-17)19(29-22)15-8-14-4-3-6-26-18(14)16(24)9-15/h3-9,13H,10-12H2,1-2H3,(H2,25,28)(H2,27,29,30,34)
InChIKeyYPWBFHKPUQMEKG-UHFFFAOYSA-N
MW477.96 g/mol
LogP3.01
Rot. Bonds5

About 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea (PubChem CID 137431125) has the molecular formula C23H24ClN9O and a molecular weight of 477.96 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea
PubChem CID137431125
Molecular FormulaC23H24ClN9O
Molecular Weight477.96 g/mol
Exact Mass477.18
IUPAC Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea
SMILESCN1CC(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1
InChIInChI=1S/C23H24ClN9O/c1-32-11-13(12-32)10-27-23(34)30-22-21(25)28-20(17-5-7-33(2)31-17)19(29-22)15-8-14-4-3-6-26-18(14)16(24)9-15/h3-9,13H,10-12H2,1-2H3,(H2,25,28)(H2,27,29,30,34)
InChIKeyYPWBFHKPUQMEKG-UHFFFAOYSA-N
XLogP3.01
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.96
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea?
The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea (CID 137431125) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea.
What is the SMILES notation for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea?
The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea is CN1CC(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)C1.
What is the InChIKey of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea?
The InChIKey is YPWBFHKPUQMEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN9O/c1-32-11-13(12-32)10-27-23(34)30-22-21(25)28-20(17-5-7-33(2)31-17)19(29-22)15-8-14-4-3-6-26-18(14)16(24)9-15/h3-9,13H,10-12H2,1-2H3,(H2,25,28)(H2,27,29,30,34).
What are the key properties of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea?
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea has a molecular weight of 477.96 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(1-methylazetidin-3-yl)methyl]urea is sourced from PubChem (CID 137431125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).