3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid

C30H26ClN5O3 — CID 154657874

IUPAC3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)nc1)C(=O)O
InChIInChI=1S/C30H26ClN5O3/c1-30(2,29(37)38)15-18-10-11-22(34-16-18)17-39-28-27(32)35-25(19-7-4-3-5-8-19)26(36-28)21-13-20-9-6-12-33-24(20)23(31)14-21/h3-14,16H,15,17H2,1-2H3,(H2,32,35)(H,37,38)
InChIKeyYGRFJYXKYGBXBD-UHFFFAOYSA-N
MW540.02 g/mol
LogP6.22
Rot. Bonds8

About 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid

3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid (PubChem CID 154657874) has the molecular formula C30H26ClN5O3 and a molecular weight of 540.02 g/mol. Its IUPAC name is 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid
PubChem CID154657874
Molecular FormulaC30H26ClN5O3
Molecular Weight540.02 g/mol
Exact Mass539.17
IUPAC Name3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)nc1)C(=O)O
InChIInChI=1S/C30H26ClN5O3/c1-30(2,29(37)38)15-18-10-11-22(34-16-18)17-39-28-27(32)35-25(19-7-4-3-5-8-19)26(36-28)21-13-20-9-6-12-33-24(20)23(31)14-21/h3-14,16H,15,17H2,1-2H3,(H2,32,35)(H,37,38)
InChIKeyYGRFJYXKYGBXBD-UHFFFAOYSA-N
XLogP6.22
TPSA124.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.02
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid (CID 154657874) is 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(COc2nc(-c3cc(Cl)c4ncccc4c3)c(-c3ccccc3)nc2N)nc1)C(=O)O.
What is the InChIKey of 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid?
The InChIKey is YGRFJYXKYGBXBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN5O3/c1-30(2,29(37)38)15-18-10-11-22(34-16-18)17-39-28-27(32)35-25(19-7-4-3-5-8-19)26(36-28)21-13-20-9-6-12-33-24(20)23(31)14-21/h3-14,16H,15,17H2,1-2H3,(H2,32,35)(H,37,38).
What are the key properties of 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid?
3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid has a molecular weight of 540.02 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-amino-6-(8-chloroquinolin-6-yl)-5-phenylpyrazin-2-yl]oxymethyl]-3-pyridinyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 154657874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).