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

C24H28ClN9O — CID 137431212

IUPAC1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCNC(=O)Nc1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccn(C)n2)nc1N
InChIInChI=1S/C24H28ClN9O/c1-4-34(5-2)12-10-28-24(35)31-23-22(26)29-21(18-8-11-33(3)32-18)20(30-23)16-13-15-7-6-9-27-19(15)17(25)14-16/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H2,26,29)(H2,28,30,31,35)
InChIKeyCBXFKNPZLYLGEJ-UHFFFAOYSA-N
MW494.00 g/mol
LogP3.79
Rot. Bonds8

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

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[2-(diethylamino)ethyl]urea (PubChem CID 137431212) has the molecular formula C24H28ClN9O and a molecular weight of 494.00 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[2-(diethylamino)ethyl]urea.

Molecular Properties

Compound Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[2-(diethylamino)ethyl]urea
PubChem CID137431212
Molecular FormulaC24H28ClN9O
Molecular Weight494.00 g/mol
Exact Mass493.21
IUPAC Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[2-(diethylamino)ethyl]urea
SMILESCCN(CC)CCNC(=O)Nc1nc(-c2cc(Cl)c3ncccc3c2)c(-c2ccn(C)n2)nc1N
InChIInChI=1S/C24H28ClN9O/c1-4-34(5-2)12-10-28-24(35)31-23-22(26)29-21(18-8-11-33(3)32-18)20(30-23)16-13-15-7-6-9-27-19(15)17(25)14-16/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H2,26,29)(H2,28,30,31,35)
InChIKeyCBXFKNPZLYLGEJ-UHFFFAOYSA-N
XLogP3.79
TPSA126.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.00
LogP ≤ 53.79
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-[2-(diethylamino)ethyl]urea?
The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[2-(diethylamino)ethyl]urea (CID 137431212) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[2-(diethylamino)ethyl]urea.
What is the SMILES notation for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[2-(diethylamino)ethyl]urea?
The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[2-(diethylamino)ethyl]urea is CCN(CC)CCNC(=O)Nc1nc(-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-[2-(diethylamino)ethyl]urea?
The InChIKey is CBXFKNPZLYLGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN9O/c1-4-34(5-2)12-10-28-24(35)31-23-22(26)29-21(18-8-11-33(3)32-18)20(30-23)16-13-15-7-6-9-27-19(15)17(25)14-16/h6-9,11,13-14H,4-5,10,12H2,1-3H3,(H2,26,29)(H2,28,30,31,35).
What are the key properties of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[2-(diethylamino)ethyl]urea?
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[2-(diethylamino)ethyl]urea has a molecular weight of 494.00 g/mol, XLogP of 3.79, 8 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-[2-(diethylamino)ethyl]urea is sourced from PubChem (CID 137431212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).