5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine

C25H21ClN6S — CID 158571194

IUPAC5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine
SMILESCCc1ccc(CSc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)cn1
InChIInChI=1S/C25H21ClN6S/c1-2-19-9-8-15(12-28-19)14-33-25-24(27)30-22(16-6-4-3-5-7-16)23(31-25)17-10-18-13-29-32-21(18)20(26)11-17/h3-13H,2,14H2,1H3,(H2,27,30)(H,29,32)
InChIKeyHSCGOPIKJHCFOL-UHFFFAOYSA-N
MW473.01 g/mol
LogP6.17
Rot. Bonds6

About 5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine

5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine (PubChem CID 158571194) has the molecular formula C25H21ClN6S and a molecular weight of 473.01 g/mol. Its IUPAC name is 5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine.

Molecular Properties

Compound Name5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine
PubChem CID158571194
Molecular FormulaC25H21ClN6S
Molecular Weight473.01 g/mol
Exact Mass472.12
IUPAC Name5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine
SMILESCCc1ccc(CSc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)cn1
InChIInChI=1S/C25H21ClN6S/c1-2-19-9-8-15(12-28-19)14-33-25-24(27)30-22(16-6-4-3-5-7-16)23(31-25)17-10-18-13-29-32-21(18)20(26)11-17/h3-13H,2,14H2,1H3,(H2,27,30)(H,29,32)
InChIKeyHSCGOPIKJHCFOL-UHFFFAOYSA-N
XLogP6.17
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.01
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine?
The IUPAC name of 5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine (CID 158571194) is 5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine.
What is the SMILES notation for 5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine?
The canonical SMILES for 5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine is CCc1ccc(CSc2nc(-c3cc(Cl)c4[nH]ncc4c3)c(-c3ccccc3)nc2N)cn1.
What is the InChIKey of 5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine?
The InChIKey is HSCGOPIKJHCFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6S/c1-2-19-9-8-15(12-28-19)14-33-25-24(27)30-22(16-6-4-3-5-7-16)23(31-25)17-10-18-13-29-32-21(18)20(26)11-17/h3-13H,2,14H2,1H3,(H2,27,30)(H,29,32).
What are the key properties of 5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine?
5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine has a molecular weight of 473.01 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-1H-indazol-5-yl)-3-[(6-ethyl-3-pyridinyl)methylsulfanyl]-6-phenylpyrazin-2-amine is sourced from PubChem (CID 158571194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).