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

C25H22ClN9O2 — CID 137431127

IUPAC1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)cn1
InChIInChI=1S/C25H22ClN9O2/c1-35-9-7-18(34-35)22-21(16-10-15-4-3-8-28-20(15)17(26)11-16)32-24(23(27)31-22)33-25(36)30-13-14-5-6-19(37-2)29-12-14/h3-12H,13H2,1-2H3,(H2,27,31)(H2,30,32,33,36)
InChIKeyCYILWCJASONYJT-UHFFFAOYSA-N
MW515.97 g/mol
LogP4.05
Rot. Bonds6

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

1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea (PubChem CID 137431127) has the molecular formula C25H22ClN9O2 and a molecular weight of 515.97 g/mol. Its IUPAC name is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea.

Molecular Properties

Compound Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
PubChem CID137431127
Molecular FormulaC25H22ClN9O2
Molecular Weight515.97 g/mol
Exact Mass515.16
IUPAC Name1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccn(C)n3)nc2N)cn1
InChIInChI=1S/C25H22ClN9O2/c1-35-9-7-18(34-35)22-21(16-10-15-4-3-8-28-20(15)17(26)11-16)32-24(23(27)31-22)33-25(36)30-13-14-5-6-19(37-2)29-12-14/h3-12H,13H2,1-2H3,(H2,27,31)(H2,30,32,33,36)
InChIKeyCYILWCJASONYJT-UHFFFAOYSA-N
XLogP4.05
TPSA145.76 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.97
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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-methoxy-3-pyridinyl)methyl]urea?
The IUPAC name of 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea (CID 137431127) is 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)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-[(6-methoxy-3-pyridinyl)methyl]urea?
The canonical SMILES for 1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea is COc1ccc(CNC(=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-methoxy-3-pyridinyl)methyl]urea?
The InChIKey is CYILWCJASONYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN9O2/c1-35-9-7-18(34-35)22-21(16-10-15-4-3-8-28-20(15)17(26)11-16)32-24(23(27)31-22)33-25(36)30-13-14-5-6-19(37-2)29-12-14/h3-12H,13H2,1-2H3,(H2,27,31)(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-[(6-methoxy-3-pyridinyl)methyl]urea?
1-[3-amino-6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)pyrazin-2-yl]-3-[(6-methoxy-3-pyridinyl)methyl]urea has a molecular weight of 515.97 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-methoxy-3-pyridinyl)methyl]urea is sourced from PubChem (CID 137431127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).