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

C20H15ClN8O — CID 137430376

IUPAC1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N
InChIInChI=1S/C20H15ClN8O/c1-23-20(30)27-19-15(10-22)25-17(18(26-19)14-5-7-29(2)28-14)12-8-11-4-3-6-24-16(11)13(21)9-12/h3-9H,1-2H3,(H2,23,26,27,30)
InChIKeyFCBNLPAOAMAKRV-UHFFFAOYSA-N
MW418.85 g/mol
LogP3.37
Rot. Bonds3

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

1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-methylurea (PubChem CID 137430376) has the molecular formula C20H15ClN8O and a molecular weight of 418.85 g/mol. Its IUPAC name is 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-methylurea.

Molecular Properties

Compound Name1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-methylurea
PubChem CID137430376
Molecular FormulaC20H15ClN8O
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-methylurea
SMILESCNC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N
InChIInChI=1S/C20H15ClN8O/c1-23-20(30)27-19-15(10-22)25-17(18(26-19)14-5-7-29(2)28-14)12-8-11-4-3-6-24-16(11)13(21)9-12/h3-9H,1-2H3,(H2,23,26,27,30)
InChIKeyFCBNLPAOAMAKRV-UHFFFAOYSA-N
XLogP3.37
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-methylurea?
The IUPAC name of 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-methylurea (CID 137430376) is 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-methylurea.
What is the SMILES notation for 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-methylurea?
The canonical SMILES for 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-methylurea is CNC(=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-methylurea?
The InChIKey is FCBNLPAOAMAKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN8O/c1-23-20(30)27-19-15(10-22)25-17(18(26-19)14-5-7-29(2)28-14)12-8-11-4-3-6-24-16(11)13(21)9-12/h3-9H,1-2H3,(H2,23,26,27,30).
What are the key properties of 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-methylurea?
1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-methylurea has a molecular weight of 418.85 g/mol, XLogP of 3.37, 3 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-methylurea is sourced from PubChem (CID 137430376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).