3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine

C29H26ClN5O — CID 154658306

IUPAC3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine
SMILESCC(C)(C)c1cccc(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)n1
InChIInChI=1S/C29H26ClN5O/c1-29(2,3)23-13-7-12-21(33-23)17-36-28-27(31)34-25(18-9-5-4-6-10-18)26(35-28)20-15-19-11-8-14-32-24(19)22(30)16-20/h4-16H,17H2,1-3H3,(H2,31,34)
InChIKeyIJTDBGFLIGQIQY-UHFFFAOYSA-N
MW496.01 g/mol
LogP6.87
Rot. Bonds5

About 3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine

3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine (PubChem CID 154658306) has the molecular formula C29H26ClN5O and a molecular weight of 496.01 g/mol. Its IUPAC name is 3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine.

Molecular Properties

Compound Name3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine
PubChem CID154658306
Molecular FormulaC29H26ClN5O
Molecular Weight496.01 g/mol
Exact Mass495.18
IUPAC Name3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine
SMILESCC(C)(C)c1cccc(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)n1
InChIInChI=1S/C29H26ClN5O/c1-29(2,3)23-13-7-12-21(33-23)17-36-28-27(31)34-25(18-9-5-4-6-10-18)26(35-28)20-15-19-11-8-14-32-24(19)22(30)16-20/h4-16H,17H2,1-3H3,(H2,31,34)
InChIKeyIJTDBGFLIGQIQY-UHFFFAOYSA-N
XLogP6.87
TPSA86.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine?
The IUPAC name of 3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine (CID 154658306) is 3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine.
What is the SMILES notation for 3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine?
The canonical SMILES for 3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine is CC(C)(C)c1cccc(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)n1.
What is the InChIKey of 3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine?
The InChIKey is IJTDBGFLIGQIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN5O/c1-29(2,3)23-13-7-12-21(33-23)17-36-28-27(31)34-25(18-9-5-4-6-10-18)26(35-28)20-15-19-11-8-14-32-24(19)22(30)16-20/h4-16H,17H2,1-3H3,(H2,31,34).
What are the key properties of 3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine?
3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine has a molecular weight of 496.01 g/mol, XLogP of 6.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-tert-butyl-2-pyridinyl)methoxy]-5-(8-chloroquinolin-6-yl)-6-phenylpyrazin-2-amine is sourced from PubChem (CID 154658306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).