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

C21H17ClN8O — CID 137430397

IUPAC1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N
InChIInChI=1S/C21H17ClN8O/c1-3-24-21(31)28-20-16(11-23)26-18(19(27-20)15-6-8-30(2)29-15)13-9-12-5-4-7-25-17(12)14(22)10-13/h4-10H,3H2,1-2H3,(H2,24,27,28,31)
InChIKeyOQXDTNWKENKXTL-UHFFFAOYSA-N
MW432.88 g/mol
LogP3.76
Rot. Bonds4

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

1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethylurea (PubChem CID 137430397) has the molecular formula C21H17ClN8O and a molecular weight of 432.88 g/mol. Its IUPAC name is 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethylurea
PubChem CID137430397
Molecular FormulaC21H17ClN8O
Molecular Weight432.88 g/mol
Exact Mass432.12
IUPAC Name1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc(-c2ccn(C)n2)c(-c2cc(Cl)c3ncccc3c2)nc1C#N
InChIInChI=1S/C21H17ClN8O/c1-3-24-21(31)28-20-16(11-23)26-18(19(27-20)15-6-8-30(2)29-15)13-9-12-5-4-7-25-17(12)14(22)10-13/h4-10H,3H2,1-2H3,(H2,24,27,28,31)
InChIKeyOQXDTNWKENKXTL-UHFFFAOYSA-N
XLogP3.76
TPSA121.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.88
LogP ≤ 53.76
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-ethylurea?
The IUPAC name of 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethylurea (CID 137430397) is 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethylurea?
The canonical SMILES for 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethylurea is CCNC(=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-ethylurea?
The InChIKey is OQXDTNWKENKXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN8O/c1-3-24-21(31)28-20-16(11-23)26-18(19(27-20)15-6-8-30(2)29-15)13-9-12-5-4-7-25-17(12)14(22)10-13/h4-10H,3H2,1-2H3,(H2,24,27,28,31).
What are the key properties of 1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethylurea?
1-[5-(8-chloroquinolin-6-yl)-3-cyano-6-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethylurea has a molecular weight of 432.88 g/mol, XLogP of 3.76, 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-ethylurea is sourced from PubChem (CID 137430397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).