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

C21H21ClN8O — CID 137430554

IUPAC1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccn(C)n2)nc1N
InChIInChI=1S/C21H21ClN8O/c1-4-24-21(31)30(3)20-19(23)26-18(15-7-9-29(2)28-15)17(27-20)13-10-12-6-5-8-25-16(12)14(22)11-13/h5-11H,4H2,1-3H3,(H2,23,26)(H,24,31)
InChIKeyXVQPREBZXMEIEW-UHFFFAOYSA-N
MW436.91 g/mol
LogP3.49
Rot. Bonds4

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

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethyl-1-methylurea (PubChem CID 137430554) has the molecular formula C21H21ClN8O and a molecular weight of 436.91 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethyl-1-methylurea.

Molecular Properties

Compound Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethyl-1-methylurea
PubChem CID137430554
Molecular FormulaC21H21ClN8O
Molecular Weight436.91 g/mol
Exact Mass436.15
IUPAC Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethyl-1-methylurea
SMILESCCNC(=O)N(C)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccn(C)n2)nc1N
InChIInChI=1S/C21H21ClN8O/c1-4-24-21(31)30(3)20-19(23)26-18(15-7-9-29(2)28-15)17(27-20)13-10-12-6-5-8-25-16(12)14(22)11-13/h5-11H,4H2,1-3H3,(H2,23,26)(H,24,31)
InChIKeyXVQPREBZXMEIEW-UHFFFAOYSA-N
XLogP3.49
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-ethyl-1-methylurea?
The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethyl-1-methylurea (CID 137430554) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethyl-1-methylurea.
What is the SMILES notation for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethyl-1-methylurea?
The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethyl-1-methylurea is CCNC(=O)N(C)c1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccn(C)n2)nc1N.
What is the InChIKey of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethyl-1-methylurea?
The InChIKey is XVQPREBZXMEIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O/c1-4-24-21(31)30(3)20-19(23)26-18(15-7-9-29(2)28-15)17(27-20)13-10-12-6-5-8-25-16(12)14(22)11-13/h5-11H,4H2,1-3H3,(H2,23,26)(H,24,31).
What are the key properties of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethyl-1-methylurea?
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-ethyl-1-methylurea has a molecular weight of 436.91 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 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-ethyl-1-methylurea is sourced from PubChem (CID 137430554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).