1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea

C26H23ClN8O2 — CID 137431129

IUPAC1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)cc1
InChIInChI=1S/C26H23ClN8O2/c1-35-11-9-20(34-35)23-22(17-12-16-4-3-10-29-21(16)19(27)13-17)32-25(24(28)31-23)33-26(36)30-14-15-5-7-18(37-2)8-6-15/h3-13H,14H2,1-2H3,(H2,28,31)(H2,30,32,33,36)
InChIKeyCHRMNUYCNBXZJG-UHFFFAOYSA-N
MW514.98 g/mol
LogP4.66
Rot. Bonds6

About 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 137431129) has the molecular formula C26H23ClN8O2 and a molecular weight of 514.98 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID137431129
Molecular FormulaC26H23ClN8O2
Molecular Weight514.98 g/mol
Exact Mass514.16
IUPAC Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)cc1
InChIInChI=1S/C26H23ClN8O2/c1-35-11-9-20(34-35)23-22(17-12-16-4-3-10-29-21(16)19(27)13-17)32-25(24(28)31-23)33-26(36)30-14-15-5-7-18(37-2)8-6-15/h3-13H,14H2,1-2H3,(H2,28,31)(H2,30,32,33,36)
InChIKeyCHRMNUYCNBXZJG-UHFFFAOYSA-N
XLogP4.66
TPSA132.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.98
LogP ≤ 54.66
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-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea (CID 137431129) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)cc1.
What is the InChIKey of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is CHRMNUYCNBXZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN8O2/c1-35-11-9-20(34-35)23-22(17-12-16-4-3-10-29-21(16)19(27)13-17)32-25(24(28)31-23)33-26(36)30-14-15-5-7-18(37-2)8-6-15/h3-13H,14H2,1-2H3,(H2,28,31)(H2,30,32,33,36).
What are the key properties of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea?
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 514.98 g/mol, XLogP of 4.66, 6 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-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 137431129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).