1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea

C22H19ClN8O — CID 137430387

IUPAC1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N
InChIInChI=1S/C22H19ClN8O/c1-12(2)26-22(32)29-21-17(11-24)27-19(20(28-21)16-6-8-31(3)30-16)14-9-13-5-4-7-25-18(13)15(23)10-14/h4-10,12H,1-3H3,(H2,26,28,29,32)
InChIKeyZBIJGFMKQBSLCY-UHFFFAOYSA-N
MW446.90 g/mol
LogP4.15
Rot. Bonds4

About 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea

1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea (PubChem CID 137430387) has the molecular formula C22H19ClN8O and a molecular weight of 446.90 g/mol. Its IUPAC name is 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea
PubChem CID137430387
Molecular FormulaC22H19ClN8O
Molecular Weight446.90 g/mol
Exact Mass446.14
IUPAC Name1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N
InChIInChI=1S/C22H19ClN8O/c1-12(2)26-22(32)29-21-17(11-24)27-19(20(28-21)16-6-8-31(3)30-16)14-9-13-5-4-7-25-18(13)15(23)10-14/h4-10,12H,1-3H3,(H2,26,28,29,32)
InChIKeyZBIJGFMKQBSLCY-UHFFFAOYSA-N
XLogP4.15
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea (CID 137430387) is 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea is CC(C)NC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N.
What is the InChIKey of 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea?
The InChIKey is ZBIJGFMKQBSLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN8O/c1-12(2)26-22(32)29-21-17(11-24)27-19(20(28-21)16-6-8-31(3)30-16)14-9-13-5-4-7-25-18(13)15(23)10-14/h4-10,12H,1-3H3,(H2,26,28,29,32).
What are the key properties of 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea?
1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea has a molecular weight of 446.90 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-propan-2-ylurea is sourced from PubChem (CID 137430387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).