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

C24H20ClN9O — CID 137431232

IUPAC1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)cn1
InChIInChI=1S/C24H20ClN9O/c1-13-5-6-16(12-28-13)29-24(35)32-23-22(26)30-21(18-7-9-34(2)33-18)20(31-23)15-10-14-4-3-8-27-19(14)17(25)11-15/h3-12H,1-2H3,(H2,26,30)(H2,29,31,32,35)
InChIKeyAGECQAPDRIFSNS-UHFFFAOYSA-N
MW485.94 g/mol
LogP4.68
Rot. Bonds4

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

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 137431232) has the molecular formula C24H20ClN9O and a molecular weight of 485.94 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea
PubChem CID137431232
Molecular FormulaC24H20ClN9O
Molecular Weight485.94 g/mol
Exact Mass485.15
IUPAC Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea
SMILESCc1ccc(NC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)cn1
InChIInChI=1S/C24H20ClN9O/c1-13-5-6-16(12-28-13)29-24(35)32-23-22(26)30-21(18-7-9-34(2)33-18)20(31-23)15-10-14-4-3-8-27-19(14)17(25)11-15/h3-12H,1-2H3,(H2,26,30)(H2,29,31,32,35)
InChIKeyAGECQAPDRIFSNS-UHFFFAOYSA-N
XLogP4.68
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 54.68
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-(6-methyl-3-pyridinyl)urea?
The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea (CID 137431232) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea.
What is the SMILES notation for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea?
The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea is Cc1ccc(NC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)cn1.
What is the InChIKey of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea?
The InChIKey is AGECQAPDRIFSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN9O/c1-13-5-6-16(12-28-13)29-24(35)32-23-22(26)30-21(18-7-9-34(2)33-18)20(31-23)15-10-14-4-3-8-27-19(14)17(25)11-15/h3-12H,1-2H3,(H2,26,30)(H2,29,31,32,35).
What are the key properties of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea?
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 485.94 g/mol, XLogP of 4.68, 4 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-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 137431232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).