1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea

C26H22ClN7O2 — CID 137431457

IUPAC1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)cc1
InChIInChI=1S/C26H22ClN7O2/c1-36-19-9-7-15(8-10-19)13-29-26(35)33-25-24(28)31-22(16-5-3-2-4-6-16)23(32-25)17-11-18-14-30-34-21(18)20(27)12-17/h2-12,14H,13H2,1H3,(H2,28,31)(H,30,34)(H2,29,32,33,35)
InChIKeyKASTZDCJJJIYNF-UHFFFAOYSA-N
MW499.96 g/mol
LogP5.25
Rot. Bonds6

About 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea

1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 137431457) has the molecular formula C26H22ClN7O2 and a molecular weight of 499.96 g/mol. Its IUPAC name is 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID137431457
Molecular FormulaC26H22ClN7O2
Molecular Weight499.96 g/mol
Exact Mass499.15
IUPAC Name1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)cc1
InChIInChI=1S/C26H22ClN7O2/c1-36-19-9-7-15(8-10-19)13-29-26(35)33-25-24(28)31-22(16-5-3-2-4-6-16)23(32-25)17-11-18-14-30-34-21(18)20(27)12-17/h2-12,14H,13H2,1H3,(H2,28,31)(H,30,34)(H2,29,32,33,35)
InChIKeyKASTZDCJJJIYNF-UHFFFAOYSA-N
XLogP5.25
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.96
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea (CID 137431457) is 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)Nc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)cc1.
What is the InChIKey of 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is KASTZDCJJJIYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O2/c1-36-19-9-7-15(8-10-19)13-29-26(35)33-25-24(28)31-22(16-5-3-2-4-6-16)23(32-25)17-11-18-14-30-34-21(18)20(27)12-17/h2-12,14H,13H2,1H3,(H2,28,31)(H,30,34)(H2,29,32,33,35).
What are the key properties of 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea?
1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 499.96 g/mol, XLogP of 5.25, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-6-(7-chloro-1H-indazol-5-yl)-5-phenylpyrazin-2-yl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 137431457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).